CID 199801

5009-07-4

Structural Information

Molecular Formula
C12H14N2O
SMILES
CCC(C#N)(C1=CC=CC=C1)NC(=O)C
InChI
InChI=1S/C12H14N2O/c1-3-12(9-13,14-10(2)15)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3,(H,14,15)
InChIKey
XXJOYBGWMQMEQQ-UHFFFAOYSA-N
Compound name
N-(1-cyano-1-phenylpropyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

202.11061 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.117886 151.9
[M+Na]+ 225.099828 159.7
[M-H]- 201.103334 154.7
[M+NH4]+ 220.144433 168.6
[M+K]+ 241.073768 156.9
[M+H-H2O]+ 185.107870 139.2
[M+HCOO]- 247.108811 170.6
[M+CH3COO]- 261.124461 199.6
[M+Na-2H]- 223.085276 157.1
[M]+ 202.11006142 146.3
[M]- 202.11115858 146.3
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