CID 16448374

Chembl505748

Structural Information

Molecular Formula
C10H7NO4S2
SMILES
C1C(=O)N(C(=S)S1)C2=CC(=C(C=C2)O)C(=O)O
InChI
InChI=1S/C10H7NO4S2/c12-7-2-1-5(3-6(7)9(14)15)11-8(13)4-17-10(11)16/h1-3,12H,4H2,(H,14,15)
InChIKey
CCRZSJKHTMPUPZ-UHFFFAOYSA-N
Compound name
2-hydroxy-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

268.98166 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.98894 155.1
[M+Na]+ 291.97088 164.2
[M-H]- 267.97438 158.4
[M+NH4]+ 287.01548 171.4
[M+K]+ 307.94482 158.7
[M+H-H2O]+ 251.97892 150.1
[M+HCOO]- 313.97986 164.1
[M+CH3COO]- 327.99551 188.3
[M+Na-2H]- 289.95633 152.0
[M]+ 268.98111 155.7
[M]- 268.98221 155.7
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