CID 723562

345992-88-3

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

43
Patents

170.99901 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.006286 133.5
[M+Na]+ 193.988228 141.6
[M-H]- 169.991734 136.0
[M+NH4]+ 189.032833 154.6
[M+K]+ 209.962168 139.5
[M+H-H2O]+ 153.996270 128.3
[M+HCOO]- 215.997211 152.1
[M+CH3COO]- 230.012861 175.0
[M+Na-2H]- 191.973676 133.5
[M]+ 170.99846142 133.5
[M]- 170.99955858 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