CID 6918

Thiophene-3-carboxylic acid

Structural Information

Molecular Formula
C5H4O2S
SMILES
C1=CSC=C1C(=O)O
InChI
InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
InChIKey
YNVOMSDITJMNET-UHFFFAOYSA-N
Compound name
thiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

20
References

6933
Patents

127.9932 Da
Monoisotopic Mass

1.5
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

literature stripe

Patent stripe

patents stripe