CID 12233107

3-(cyanomethyl)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C7H5NO2S
SMILES
C1=CSC(=C1CC#N)C(=O)O
InChI
InChI=1S/C7H5NO2S/c8-3-1-5-2-4-11-6(5)7(9)10/h2,4H,1H2,(H,9,10)
InChIKey
NANWJZXDOOIELU-UHFFFAOYSA-N
Compound name
3-(cyanomethyl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

167.0041 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.011376 139.6
[M+Na]+ 189.993318 150.7
[M-H]- 165.996824 142.9
[M+NH4]+ 185.037923 159.8
[M+K]+ 205.967258 147.9
[M+H-H2O]+ 150.001360 128.1
[M+HCOO]- 212.002301 155.0
[M+CH3COO]- 226.017951 186.0
[M+Na-2H]- 187.978766 140.7
[M]+ 167.00355142 136.7
[M]- 167.00464858 136.7
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