PubChemLite - 6330-90-1 (C27H23N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)O)C)N

InChI

InChI=1S/C27H23N5O3/c1-16-14-25(17(2)13-24(16)28)32-30-21-9-5-19(6-10-21)18-3-7-20(8-4-18)29-31-22-11-12-26(33)23(15-22)27(34)35/h3-15,33H,28H2,1-2H3,(H,34,35)

InChIKey

BETDIULUXNWVLT-UHFFFAOYSA-N

Compound name

5-[[4-[4-[(4-amino-2,5-dimethylphenyl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid

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]+	466.18736	215.4
[M+Na]+	488.16930	221.5
[M-H]-	464.17280	230.7
[M+NH4]+	483.21390	222.6
[M+K]+	504.14324	217.1
[M+H-H2O]+	448.17734	202.2
[M+HCOO]-	510.17828	244.5
[M+CH3COO]-	524.19393	254.8
[M+Na-2H]-	486.15475	217.7
[M]+	465.17953	216.8
[M]-	465.18063	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.18736

215.4

[M+Na]+

488.16930

221.5

[M-H]-

464.17280

230.7

[M+NH4]+

483.21390

222.6

[M+K]+

504.14324

217.1

[M+H-H2O]+

448.17734

202.2

[M+HCOO]-

510.17828

244.5

[M+CH3COO]-

524.19393

254.8

[M+Na-2H]-

486.15475

217.7

[M]+

465.17953

216.8

[M]-

465.18063

216.8

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

6330-90-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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