CID 2807578

Methyl 3-cyanothiophene-2-carboxylate

Structural Information

Molecular Formula
C7H5NO2S
SMILES
COC(=O)C1=C(C=CS1)C#N
InChI
InChI=1S/C7H5NO2S/c1-10-7(9)6-5(4-8)2-3-11-6/h2-3H,1H3
InChIKey
HEKPCTGYSNTUIJ-UHFFFAOYSA-N
Compound name
methyl 3-cyanothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

167.0041 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.01138 138.5
[M+Na]+ 189.99332 150.2
[M-H]- 165.99682 143.2
[M+NH4]+ 185.03792 159.5
[M+K]+ 205.96726 148.2
[M+H-H2O]+ 150.00136 126.9
[M+HCOO]- 212.00230 155.4
[M+CH3COO]- 226.01795 187.8
[M+Na-2H]- 187.97877 140.1
[M]+ 167.00355 137.3
[M]- 167.00465 137.3
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