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

36424
Patents

127.9932 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.00048 122.6
[M+Na]+ 150.98242 131.6
[M-H]- 126.98592 125.8
[M+NH4]+ 146.02702 146.3
[M+K]+ 166.95636 130.0
[M+H-H2O]+ 110.99046 118.2
[M+HCOO]- 172.99140 142.1
[M+CH3COO]- 187.00705 164.6
[M+Na-2H]- 148.96787 125.4
[M]+ 127.99265 123.8
[M]- 127.99375 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.