CID 82686511

5-cyanothiophene-3-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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

No literature data available for this compound.

Patent stripe

patents stripe