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

43
Patents

173.12045 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.127726 144.2
[M+Na]+ 196.109668 152.9
[M-H]- 172.113174 147.4
[M+NH4]+ 191.154273 162.6
[M+K]+ 212.083608 149.9
[M+H-H2O]+ 156.117710 132.3
[M+HCOO]- 218.118651 161.9
[M+CH3COO]- 232.134301 194.4
[M+Na-2H]- 194.095116 149.4
[M]+ 173.11990142 138.9
[M]- 173.12099858 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