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]+ 168.011376 138.5
[M+Na]+ 189.993318 150.2
[M-H]- 165.996824 143.2
[M+NH4]+ 185.037923 159.5
[M+K]+ 205.967258 148.2
[M+H-H2O]+ 150.001360 126.9
[M+HCOO]- 212.002301 155.4
[M+CH3COO]- 226.017951 187.8
[M+Na-2H]- 187.978766 140.1
[M]+ 167.00355142 137.3
[M]- 167.00464858 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