CID 76784

3288-99-1

Structural Information

Molecular Formula
C12H15N
SMILES
CC(C)(C)C1=CC=C(C=C1)CC#N
InChI
InChI=1S/C12H15N/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7H,8H2,1-3H3
InChIKey
QKJPXROEIJPNHG-UHFFFAOYSA-N
Compound name
2-(4-tert-butylphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

369
Patents

173.12045 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.12773 140.8
[M+Na]+ 196.10967 153.3
[M+NH4]+ 191.15427 146.4
[M+K]+ 212.08361 143.4
[M-H]- 172.11317 136.0
[M+Na-2H]- 194.09512 145.6
[M]+ 173.11990 140.6
[M]- 173.12100 140.6
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