CID 8337

117-61-3

Structural Information

Molecular Formula
C12H12N2O6S2
SMILES
C1=CC(=C(C=C1N)S(=O)(=O)O)C2=C(C=C(C=C2)N)S(=O)(=O)O
InChI
InChI=1S/C12H12N2O6S2/c13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20)
InChIKey
MBJAPGAZEWPEFB-UHFFFAOYSA-N
Compound name
5-amino-2-(4-amino-2-sulfophenyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

1475
Patents

344.01367 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.02095 173.4
[M+Na]+ 367.00289 181.6
[M+NH4]+ 362.04749 177.5
[M+K]+ 382.97683 176.5
[M-H]- 343.00639 173.6
[M+Na-2H]- 364.98834 177.4
[M]+ 344.01312 175.2
[M]- 344.01422 175.2
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