CID 11229461

Ec 607-327-3

Structural Information

Molecular Formula
C12H13NO2
SMILES
CCC(C#N)(C1=CC=CC=C1)C(=O)OC
InChI
InChI=1S/C12H13NO2/c1-3-12(9-13,11(14)15-2)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKey
QCQKFMJKGAXAMV-UHFFFAOYSA-N
Compound name
methyl 2-cyano-2-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.09464 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.10192 149.3
[M+Na]+ 226.08386 158.1
[M-H]- 202.08736 152.4
[M+NH4]+ 221.12846 166.4
[M+K]+ 242.05780 155.6
[M+H-H2O]+ 186.09190 137.0
[M+HCOO]- 248.09284 167.6
[M+CH3COO]- 262.10849 197.1
[M+Na-2H]- 224.06931 154.5
[M]+ 203.09409 145.9
[M]- 203.09519 145.9
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.