CID 64886

55417-41-9

Structural Information

Molecular Formula
C13H14ClNO2
SMILES
CCOC(=O)C(C)(CC1=CC=C(C=C1)Cl)C#N
InChI
InChI=1S/C13H14ClNO2/c1-3-17-12(16)13(2,9-15)8-10-4-6-11(14)7-5-10/h4-7H,3,8H2,1-2H3
InChIKey
VGBPJQYEZSKJML-UHFFFAOYSA-N
Compound name
ethyl 3-(4-chlorophenyl)-2-cyano-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.0713 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.07858 158.3
[M+Na]+ 274.06052 168.4
[M-H]- 250.06402 161.6
[M+NH4]+ 269.10512 174.8
[M+K]+ 290.03446 163.8
[M+H-H2O]+ 234.06856 146.9
[M+HCOO]- 296.06950 172.3
[M+CH3COO]- 310.08515 204.1
[M+Na-2H]- 272.04597 162.2
[M]+ 251.07075 157.5
[M]- 251.07185 157.5
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.