CID 3085785

O-tert-butylbenzyl cyanide

Structural Information

Molecular Formula
C12H15N
SMILES
CC(C)(C)C1=CC=CC=C1CC#N
InChI
InChI=1S/C12H15N/c1-12(2,3)11-7-5-4-6-10(11)8-9-13/h4-7H,8H2,1-3H3
InChIKey
QCOBYVFHJPONNS-UHFFFAOYSA-N
Compound name
2-(2-tert-butylphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
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

No literature data available for this compound.

Patent stripe

patents stripe