PubChemLite - 31616-66-7 (C22H29N6S)

Structural Information

Molecular Formula

SMILES

CCN(CC[N+](C)(C)C)C1=CC(=C(C=C1)N=NC2=NC(=NS2)C3=CC=CC=C3)C

InChI

InChI=1S/C22H29N6S/c1-6-27(14-15-28(3,4)5)19-12-13-20(17(2)16-19)24-25-22-23-21(26-29-22)18-10-8-7-9-11-18/h7-13,16H,6,14-15H2,1-5H3/q+1

InChIKey

OBOPQJVCYIBVIV-UHFFFAOYSA-N

Compound name

2-[N-ethyl-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]ethyl-trimethylazanium

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]+	410.22472	197.9
[M+Na]+	432.20666	203.5
[M-H]-	408.21016	210.5
[M+NH4]+	427.25126	209.5
[M+K]+	448.18060	193.9
[M+H-H2O]+	392.21470	188.6
[M+HCOO]-	454.21564	220.8
[M+CH3COO]-	468.23129	236.1
[M+Na-2H]-	430.19211	203.6
[M]+	409.21689	202.9
[M]-	409.21799	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.22472

197.9

[M+Na]+

432.20666

203.5

[M-H]-

408.21016

210.5

[M+NH4]+

427.25126

209.5

[M+K]+

448.18060

193.9

[M+H-H2O]+

392.21470

188.6

[M+HCOO]-

454.21564

220.8

[M+CH3COO]-

468.23129

236.1

[M+Na-2H]-

430.19211

203.6

[M]+

409.21689

202.9

[M]-

409.21799

202.9

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

31616-66-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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