CID 236051

Nsc38069

Structural Information

Molecular Formula
C14H12N2O4S2
SMILES
C1=CC(=C(C=C1C(=O)O)N)SSC2=C(C=C(C=C2)C(=O)O)N
InChI
InChI=1S/C14H12N2O4S2/c15-9-5-7(13(17)18)1-3-11(9)21-22-12-4-2-8(14(19)20)6-10(12)16/h1-6H,15-16H2,(H,17,18)(H,19,20)
InChIKey
KQFIYYRMDLHHIH-UHFFFAOYSA-N
Compound name
3-amino-4-[(2-amino-4-carboxyphenyl)disulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

180
Patents

336.02383 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.03111 170.8
[M+Na]+ 359.01305 176.9
[M-H]- 335.01655 173.4
[M+NH4]+ 354.05765 182.1
[M+K]+ 374.98699 170.0
[M+H-H2O]+ 319.02109 163.4
[M+HCOO]- 381.02203 180.6
[M+CH3COO]- 395.03768 208.1
[M+Na-2H]- 356.99850 168.9
[M]+ 336.02328 170.3
[M]- 336.02438 170.3
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