CID 10700

2-thiophenecarboxylic acid

Structural Information

Molecular Formula
C5H4O2S
SMILES
C1=CSC(=C1)C(=O)O
InChI
InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
InChIKey
QERYCTSHXKAMIS-UHFFFAOYSA-N
Compound name
thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

174
References

36577
Patents

127.9932 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.000476 122.6
[M+Na]+ 150.982418 131.6
[M-H]- 126.985924 125.8
[M+NH4]+ 146.027023 146.3
[M+K]+ 166.956358 130.0
[M+H-H2O]+ 110.990460 118.2
[M+HCOO]- 172.991401 142.1
[M+CH3COO]- 187.007051 164.6
[M+Na-2H]- 148.967866 125.4
[M]+ 127.99265142 123.8
[M]- 127.99374858 123.8
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