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 238.7
[M+Na]+ 712.00842 244.7
[M+NH4]+ 707.05302 242.1
[M+K]+ 727.98236 243.6
[M-H]- 688.01192 236.5
[M+Na-2H]- 709.99387 261.8
[M]+ 689.01865 240.3
[M]- 689.01975 240.3
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.