CID 5284378

Unii-h68088wvjl

Structural Information

Molecular Formula
C14H14N2O6S2
SMILES
C1=CC(=C(C=C1N)S(=O)(=O)O)/C=C/C2=C(C=C(C=C2)N)S(=O)(=O)O
InChI
InChI=1S/C14H14N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22)/b2-1+
InChIKey
REJHVSOVQBJEBF-OWOJBTEDSA-N
Compound name
5-amino-2-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

63
References

7927
Patents

370.02933 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.03661 180.6
[M+Na]+ 393.01855 187.7
[M-H]- 369.02205 183.1
[M+NH4]+ 388.06315 190.3
[M+K]+ 408.99249 180.3
[M+H-H2O]+ 353.02659 173.4
[M+HCOO]- 415.02753 190.3
[M+CH3COO]- 429.04318 209.3
[M+Na-2H]- 391.00400 183.2
[M]+ 370.02878 180.4
[M]- 370.02988 180.4
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