CID 106875

67845-51-6

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

187.1361 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.143376 145.3
[M+Na]+ 210.125318 153.8
[M-H]- 186.128824 148.4
[M+NH4]+ 205.169923 163.2
[M+K]+ 226.099258 150.5
[M+H-H2O]+ 170.133360 133.0
[M+HCOO]- 232.134301 163.2
[M+CH3COO]- 246.149951 199.1
[M+Na-2H]- 208.110766 148.1
[M]+ 187.13555142 140.7
[M]- 187.13664858 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

No literature data available for this compound.

Patent stripe

patents stripe