CID 588805

Methyl 2-(cyanomethyl)benzoate

Structural Information

Molecular Formula
C10H9NO2
SMILES
COC(=O)C1=CC=CC=C1CC#N
InChI
InChI=1S/C10H9NO2/c1-13-10(12)9-5-3-2-4-8(9)6-7-11/h2-5H,6H2,1H3
InChIKey
CMADSXVGXNLKHA-UHFFFAOYSA-N
Compound name
methyl 2-(cyanomethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

247
Patents

175.06332 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 137.3
[M+Na]+ 198.05254 147.4
[M-H]- 174.05604 140.8
[M+NH4]+ 193.09714 155.6
[M+K]+ 214.02648 144.9
[M+H-H2O]+ 158.06058 125.1
[M+HCOO]- 220.06152 157.6
[M+CH3COO]- 234.07717 192.4
[M+Na-2H]- 196.03799 142.6
[M]+ 175.06277 134.1
[M]- 175.06387 134.1
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