CID 38395

40136-85-4

Structural Information

Molecular Formula
C20H25N3O8S2
SMILES
CC1=C(C=CC(=C1)N(CCOS(=O)(=O)C)CCOS(=O)(=O)C)N=NC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C20H25N3O8S2/c1-15-14-16(23(10-12-30-32(2,26)27)11-13-31-33(3,28)29)8-9-18(15)21-22-19-7-5-4-6-17(19)20(24)25/h4-9,14H,10-13H2,1-3H3,(H,24,25)
InChIKey
PHSFJAWBKHURGB-UHFFFAOYSA-N
Compound name
2-[[4-[bis(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.1083 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.11558 210.7
[M+Na]+ 522.09752 216.5
[M+NH4]+ 517.14212 212.6
[M+K]+ 538.07146 211.1
[M-H]- 498.10102 211.1
[M+Na-2H]- 520.08297 215.0
[M]+ 499.10775 212.0
[M]- 499.10885 212.0
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.