CID 67053

118-86-5

Structural Information

Molecular Formula
C12H12N2O6S3
SMILES
C1=CC(=C(C=C1N)S(=O)(=O)O)SC2=C(C=C(C=C2)N)S(=O)(=O)O
InChI
InChI=1S/C12H12N2O6S3/c13-7-1-3-9(11(5-7)22(15,16)17)21-10-4-2-8(14)6-12(10)23(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20)
InChIKey
CHBFUBKXMBQCKO-UHFFFAOYSA-N
Compound name
5-amino-2-(4-amino-2-sulfophenyl)sulfanylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

375.98575 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.99303 179.1
[M+Na]+ 398.97497 186.2
[M+NH4]+ 394.01957 183.3
[M+K]+ 414.94891 179.6
[M-H]- 374.97847 179.3
[M+Na-2H]- 396.96042 182.3
[M]+ 375.98520 181.2
[M]- 375.98630 181.2
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

patents stripe