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

55
Patents

189.07898 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.08626 143.3
[M+Na]+ 212.06820 151.9
[M-H]- 188.07170 146.3
[M+NH4]+ 207.11280 160.7
[M+K]+ 228.04214 149.5
[M+H-H2O]+ 172.07624 130.7
[M+HCOO]- 234.07718 162.4
[M+CH3COO]- 248.09283 194.8
[M+Na-2H]- 210.05365 147.5
[M]+ 189.07843 139.5
[M]- 189.07953 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.