CID 4144271

3,3-dimethyl-2-phenylbutanenitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

173.12045 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.12773 144.2
[M+Na]+ 196.10967 152.9
[M-H]- 172.11317 147.4
[M+NH4]+ 191.15427 162.6
[M+K]+ 212.08361 149.9
[M+H-H2O]+ 156.11771 132.3
[M+HCOO]- 218.11865 161.9
[M+CH3COO]- 232.13430 194.4
[M+Na-2H]- 194.09512 149.4
[M]+ 173.11990 138.9
[M]- 173.12100 138.9
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