CID 4962794

878465-71-5

Structural Information

Molecular Formula
C12H8N2O2S2
SMILES
C1=CC=C(C=C1)NC2=NC3=C(S2)C=C(S3)C(=O)O
InChI
InChI=1S/C12H8N2O2S2/c15-11(16)9-6-8-10(17-9)14-12(18-8)13-7-4-2-1-3-5-7/h1-6H,(H,13,14)(H,15,16)
InChIKey
JELLTOYBWRCVJL-UHFFFAOYSA-N
Compound name
2-anilinothieno[2,3-d][1,3]thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.00272 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.01000 157.1
[M+Na]+ 298.99194 168.6
[M-H]- 274.99544 163.8
[M+NH4]+ 294.03654 176.9
[M+K]+ 314.96588 163.3
[M+H-H2O]+ 258.99998 152.4
[M+HCOO]- 321.00092 172.7
[M+CH3COO]- 335.01657 170.1
[M+Na-2H]- 296.97739 158.6
[M]+ 276.00217 162.0
[M]- 276.00327 162.0
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

No patent data available for this compound.