CID 164355

Benzenepropanenitrile, 4-ethyl-alpha,alpha-dimethyl-

Structural Information

Molecular Formula
C13H17N
SMILES
CCC1=CC=C(C=C1)CC(C)(C)C#N
InChI
InChI=1S/C13H17N/c1-4-11-5-7-12(8-6-11)9-13(2,3)10-14/h5-8H,4,9H2,1-3H3
InChIKey
NWMCCMGWYCKNJR-UHFFFAOYSA-N
Compound name
3-(4-ethylphenyl)-2,2-dimethylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

420
Patents

187.1361 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.14338 146.3
[M+Na]+ 210.12532 155.7
[M-H]- 186.12882 149.6
[M+NH4]+ 205.16992 164.5
[M+K]+ 226.09926 152.1
[M+H-H2O]+ 170.13336 134.4
[M+HCOO]- 232.13430 164.7
[M+CH3COO]- 246.14995 198.0
[M+Na-2H]- 208.11077 151.7
[M]+ 187.13555 142.4
[M]- 187.13665 142.4
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