CID 108374

2-(4-isobutylphenyl)propiononitrile

Structural Information

Molecular Formula
C13H17N
SMILES
CC(C)CC1=CC=C(C=C1)C(C)C#N
InChI
InChI=1S/C13H17N/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11H,8H2,1-3H3
InChIKey
PKQKHWNHCKNYSW-UHFFFAOYSA-N
Compound name
2-[4-(2-methylpropyl)phenyl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

126
Patents

187.1361 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.14338 145.3
[M+Na]+ 210.12532 153.8
[M-H]- 186.12882 148.4
[M+NH4]+ 205.16992 163.2
[M+K]+ 226.09926 150.5
[M+H-H2O]+ 170.13336 133.0
[M+HCOO]- 232.13430 163.2
[M+CH3COO]- 246.14995 199.1
[M+Na-2H]- 208.11077 148.1
[M]+ 187.13555 140.7
[M]- 187.13665 140.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe