CID 173241

74082-17-0

Structural Information

Molecular Formula
C26H19N5O12S3
SMILES
C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)N3N(O3)C4=CC(=C(C=C4)C=CC5=C(C=C(C=C5)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H19N5O12S3/c32-31(33)23-10-4-18(26(16-23)46(40,41)42)2-1-17-3-9-22(15-25(17)45(37,38)39)30-29(43-30)21-11-5-19(6-12-21)27-28-20-7-13-24(14-8-20)44(34,35)36/h1-16H,(H,34,35,36)(H,37,38,39)(H,40,41,42)
InChIKey
SCAKOXFHWKBLTN-UHFFFAOYSA-N
Compound name
2-[2-(4-nitro-2-sulfophenyl)ethenyl]-5-[3-[4-[(4-sulfophenyl)diazenyl]phenyl]oxadiaziridin-2-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

689.0192 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.026476 235.9
[M+Na]+ 712.008418 237.1
[M-H]- 688.011924 244.7
[M+NH4]+ 707.053023 223.6
[M+K]+ 727.982358 226.2
[M+H-H2O]+ 672.016460 229.7
[M+HCOO]- 734.017401 241.0
[M+CH3COO]- 748.033051 257.8
[M+Na-2H]- 709.993866 242.7
[M]+ 689.01865142 260.1
[M]- 689.01974858 260.1
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.