CID 162966

62133-80-6

Structural Information

Molecular Formula
C31H27N5O6S2
SMILES
CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=CC=C5)S(=O)(=O)O
InChI
InChI=1S/C31H27N5O6S2/c1-2-36(21-22-7-6-10-26(19-22)43(37,38)39)25-13-11-24(12-14-25)33-35-31-18-17-30(34-32-23-8-4-3-5-9-23)28-16-15-27(20-29(28)31)44(40,41)42/h3-20H,2,21H2,1H3,(H,37,38,39)(H,40,41,42)
InChIKey
TZXWSBBXDTTYMA-UHFFFAOYSA-N
Compound name
8-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]diazenyl]-5-phenyldiazenylnaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

629.14026 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.147536 243.6
[M+Na]+ 652.129478 246.9
[M-H]- 628.132984 257.7
[M+NH4]+ 647.174083 245.1
[M+K]+ 668.103418 242.5
[M+H-H2O]+ 612.137520 230.5
[M+HCOO]- 674.138461 260.2
[M+CH3COO]- 688.154111 275.1
[M+Na-2H]- 650.114926 254.3
[M]+ 629.13971142 249.9
[M]- 629.14080858 249.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.