PubChemLite - 75030-18-1 (C25H17Cl2N7O10S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NC2=C(C=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC5=NC(=NC(=N5)Cl)Cl)O)S(=O)(=O)O

InChI

InChI=1S/C25H17Cl2N7O10S3/c26-23-30-24(27)32-25(31-23)29-17-11-15(45(36,37)38)8-12-9-19(47(42,43)44)21(22(35)20(12)17)34-33-14-6-7-16(18(10-14)46(39,40)41)28-13-4-2-1-3-5-13/h1-11,28,35H,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,29,30,31,32)

InChIKey

PEFKHGTUNHCFQZ-UHFFFAOYSA-N

Compound name

3-[(4-anilino-3-sulfophenyl)diazenyl]-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxynaphthalene-2,7-disulfonic 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]+	741.96488	219.8
[M+Na]+	763.94682	233.2
[M-H]-	739.95032	218.7
[M+NH4]+	758.99142	225.1
[M+K]+	779.92076	217.9
[M+H-H2O]+	723.95486	205.8
[M+HCOO]-	785.95580	227.0
[M+CH3COO]-	799.97145	275.4
[M+Na-2H]-	761.93227	237.7
[M]+	740.95705	254.2
[M]-	740.95815	254.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

741.96488

219.8

[M+Na]+

763.94682

233.2

[M-H]-

739.95032

218.7

[M+NH4]+

758.99142

225.1

[M+K]+

779.92076

217.9

[M+H-H2O]+

723.95486

205.8

[M+HCOO]-

785.95580

227.0

[M+CH3COO]-

799.97145

275.4

[M+Na-2H]-

761.93227

237.7

[M]+

740.95705

254.2

[M]-

740.95815

254.2

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

75030-18-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe