PubChemLite - Quinolinium, 4-(p-((p-acetylphenyl)ureylene)anilino)-6-amino-1-methyl-, p-amidinohydrazone, bromide, hydrobromide (C26H28N9O)

Structural Information

Molecular Formula

SMILES

C/C(=N\N=C(N)N)/C1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)NC3=C4C=C(C=CC4=[N+](C=C3)C)N

InChI

InChI=1S/C26H27N9O/c1-16(33-34-25(28)29)17-3-6-20(7-4-17)31-26(36)32-21-10-8-19(9-11-21)30-23-13-14-35(2)24-12-5-18(27)15-22(23)24/h3-15H,27H2,1-2H3,(H6,28,29,31,32,33,34,36)/p+1

InChIKey

ASTXZKHCCWKWLW-UHFFFAOYSA-O

Compound name

1-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	483.24895	209.8
[M+Na]+	505.23089	211.7
[M-H]-	481.23439	220.1
[M+NH4]+	500.27549	214.4
[M+K]+	521.20483	202.3
[M+H-H2O]+	465.23893	200.0
[M+HCOO]-	527.23987	235.7
[M+CH3COO]-	541.25552	256.7
[M+Na-2H]-	503.21634	216.8
[M]+	482.24112	203.9
[M]-	482.24222	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.24895

209.8

[M+Na]+

505.23089

211.7

[M-H]-

481.23439

220.1

[M+NH4]+

500.27549

214.4

[M+K]+

521.20483

202.3

[M+H-H2O]+

465.23893

200.0

[M+HCOO]-

527.23987

235.7

[M+CH3COO]-

541.25552

256.7

[M+Na-2H]-

503.21634

216.8

[M]+

482.24112

203.9

[M]-

482.24222

203.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Quinolinium, 4-(p-((p-acetylphenyl)ureylene)anilino)-6-amino-1-methyl-, p-amidinohydrazone, bromide, hydrobromide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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