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]+ 216.101916 150.7
[M+Na]+ 238.083858 159.8
[M-H]- 214.087364 153.9
[M+NH4]+ 233.128463 167.5
[M+K]+ 254.057798 156.5
[M+H-H2O]+ 198.091900 138.2
[M+HCOO]- 260.092841 169.4
[M+CH3COO]- 274.108491 199.9
[M+Na-2H]- 236.069306 153.3
[M]+ 215.09409142 147.2
[M]- 215.09518858 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