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

43
Patents

167.0041 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.01138 139.6
[M+Na]+ 189.99332 150.7
[M-H]- 165.99682 142.9
[M+NH4]+ 185.03792 159.8
[M+K]+ 205.96726 147.9
[M+H-H2O]+ 150.00136 128.1
[M+HCOO]- 212.00230 155.0
[M+CH3COO]- 226.01795 186.0
[M+Na-2H]- 187.97877 140.7
[M]+ 167.00355 136.7
[M]- 167.00465 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