CID 83554

Methyl 3-cyanobenzoate

Structural Information

Molecular Formula
C9H7NO2
SMILES
COC(=O)C1=CC=CC(=C1)C#N
InChI
InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H3
InChIKey
XPBHWSMZTSSEJE-UHFFFAOYSA-N
Compound name
methyl 3-cyanobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

581
Patents

161.04768 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 133.6
[M+Na]+ 184.03690 145.8
[M+NH4]+ 179.08150 138.4
[M+K]+ 200.01084 137.0
[M-H]- 160.04040 128.1
[M+Na-2H]- 182.02235 137.9
[M]+ 161.04713 132.9
[M]- 161.04823 132.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe