CID 723562

5-carbamoylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C6H5NO3S
SMILES
C1=C(SC(=C1)C(=O)O)C(=O)N
InChI
InChI=1S/C6H5NO3S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H2,7,8)(H,9,10)
InChIKey
QHUQNZMROQKPRS-UHFFFAOYSA-N
Compound name
5-carbamoylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

170.99901 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.00629 133.5
[M+Na]+ 193.98823 141.6
[M-H]- 169.99173 136.0
[M+NH4]+ 189.03283 154.6
[M+K]+ 209.96217 139.5
[M+H-H2O]+ 153.99627 128.3
[M+HCOO]- 215.99721 152.1
[M+CH3COO]- 230.01286 175.0
[M+Na-2H]- 191.97368 133.5
[M]+ 170.99846 133.5
[M]- 170.99956 133.5
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

patents stripe