CID 2777267

5-nitrothiophene-3-carboxylic acid

Structural Information

Molecular Formula
C5H3NO4S
SMILES
C1=C(SC=C1C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C5H3NO4S/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H,(H,7,8)
InChIKey
VNJUNWUOAKEIKG-UHFFFAOYSA-N
Compound name
5-nitrothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

183
Patents

172.97827 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.98555 131.2
[M+Na]+ 195.96749 139.1
[M-H]- 171.97099 134.3
[M+NH4]+ 191.01209 151.9
[M+K]+ 211.94143 133.4
[M+H-H2O]+ 155.97553 130.8
[M+HCOO]- 217.97647 151.5
[M+CH3COO]- 231.99212 166.5
[M+Na-2H]- 193.95294 135.0
[M]+ 172.97772 130.7
[M]- 172.97882 130.7
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