CID 53402612

Dtxsid30695044

Structural Information

Molecular Formula
C13H13NO2
SMILES
CCOC(=O)C(=CC1=CC(=CC=C1)C#N)C
InChI
InChI=1S/C13H13NO2/c1-3-16-13(15)10(2)7-11-5-4-6-12(8-11)9-14/h4-8H,3H2,1-2H3
InChIKey
QJDAMUGGTNWDHJ-UHFFFAOYSA-N
Compound name
ethyl 3-(3-cyanophenyl)-2-methylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

215.09464 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.10192 150.7
[M+Na]+ 238.08386 159.8
[M-H]- 214.08736 153.9
[M+NH4]+ 233.12846 167.5
[M+K]+ 254.05780 156.5
[M+H-H2O]+ 198.09190 138.2
[M+HCOO]- 260.09284 169.4
[M+CH3COO]- 274.10849 199.9
[M+Na-2H]- 236.06931 153.3
[M]+ 215.09409 147.2
[M]- 215.09519 147.2
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