CID 268680

13138-70-0

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
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 130.3
[M+Na]+ 195.96749 140.3
[M+NH4]+ 191.01209 137.9
[M+K]+ 211.94143 139.2
[M-H]- 171.97099 131.4
[M+Na-2H]- 193.95294 133.8
[M]+ 172.97772 132.0
[M]- 172.97882 132.0
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