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
2
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]+ 690.02648 235.9
[M+Na]+ 712.00842 237.1
[M-H]- 688.01192 244.7
[M+NH4]+ 707.05302 223.6
[M+K]+ 727.98236 226.2
[M+H-H2O]+ 672.01646 229.7
[M+HCOO]- 734.01740 241.0
[M+CH3COO]- 748.03305 257.8
[M+Na-2H]- 709.99387 242.7
[M]+ 689.01865 260.1
[M]- 689.01975 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.