CID 11829652

3-cyano-thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C6H3NO2S
SMILES
C1=CSC(=C1C#N)C(=O)O
InChI
InChI=1S/C6H3NO2S/c7-3-4-1-2-10-5(4)6(8)9/h1-2H,(H,8,9)
InChIKey
AHKYFPXBUQSQAK-UHFFFAOYSA-N
Compound name
3-cyanothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

152.98845 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.99573 135.7
[M+Na]+ 175.97767 147.2
[M-H]- 151.98117 139.2
[M+NH4]+ 171.02227 156.4
[M+K]+ 191.95161 144.7
[M+H-H2O]+ 135.98571 124.4
[M+HCOO]- 197.98665 151.4
[M+CH3COO]- 212.00230 183.3
[M+Na-2H]- 173.96312 137.2
[M]+ 152.98790 132.5
[M]- 152.98900 132.5
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