CID 5473847

119-72-2

Structural Information

Molecular Formula
C14H12N2O8S2
SMILES
C1=CC(=C(C=C1N)S(=O)(=O)O)/C=C/C2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C14H12N2O8S2/c15-11-5-3-9(13(7-11)25(19,20)21)1-2-10-4-6-12(16(17)18)8-14(10)26(22,23)24/h1-8H,15H2,(H,19,20,21)(H,22,23,24)/b2-1+
InChIKey
GHBWBMDGBCKAQU-OWOJBTEDSA-N
Compound name
5-amino-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

411
Patents

400.0035 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.01078 180.1
[M+Na]+ 422.99272 188.8
[M+NH4]+ 418.03732 183.0
[M+K]+ 438.96666 186.3
[M-H]- 398.99622 180.3
[M+Na-2H]- 420.97817 183.8
[M]+ 400.00295 181.7
[M]- 400.00405 181.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe