CID 18464584

Methyl 3-cyano-2-phenylpropanoate

Structural Information

Molecular Formula
C11H11NO2
SMILES
COC(=O)C(CC#N)C1=CC=CC=C1
InChI
InChI=1S/C11H11NO2/c1-14-11(13)10(7-8-12)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKey
POZIFRPMDFGLIW-UHFFFAOYSA-N
Compound name
methyl 3-cyano-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

189.07898 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.086256 143.3
[M+Na]+ 212.068198 151.9
[M-H]- 188.071704 146.3
[M+NH4]+ 207.112803 160.7
[M+K]+ 228.042138 149.5
[M+H-H2O]+ 172.076240 130.7
[M+HCOO]- 234.077181 162.4
[M+CH3COO]- 248.092831 194.8
[M+Na-2H]- 210.053646 147.5
[M]+ 189.07843142 139.5
[M]- 189.07952858 139.5
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