CID 249722

3-methyl-2-phenylbutanenitrile

Structural Information

Molecular Formula
C11H13N
SMILES
CC(C)C(C#N)C1=CC=CC=C1
InChI
InChI=1S/C11H13N/c1-9(2)11(8-12)10-6-4-3-5-7-10/h3-7,9,11H,1-2H3
InChIKey
IAZOLAFPWWQXGU-UHFFFAOYSA-N
Compound name
3-methyl-2-phenylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

145
Patents

159.1048 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.112076 138.0
[M+Na]+ 182.094018 146.4
[M-H]- 158.097524 141.0
[M+NH4]+ 177.138623 156.6
[M+K]+ 198.067958 143.5
[M+H-H2O]+ 142.102060 125.8
[M+HCOO]- 204.103001 156.5
[M+CH3COO]- 218.118651 192.7
[M+Na-2H]- 180.079466 142.3
[M]+ 159.10425142 132.4
[M]- 159.10534858 132.4
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