CID 4736925

3-methyl-2-(4-methylphenyl)butanenitrile

Structural Information

Molecular Formula
C12H15N
SMILES
CC1=CC=C(C=C1)C(C#N)C(C)C
InChI
InChI=1S/C12H15N/c1-9(2)12(8-13)11-6-4-10(3)5-7-11/h4-7,9,12H,1-3H3
InChIKey
SRXSTBQSNGRISM-UHFFFAOYSA-N
Compound name
3-methyl-2-(4-methylphenyl)butanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

173.12045 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.12773 141.2
[M+Na]+ 196.10967 150.1
[M-H]- 172.11317 144.5
[M+NH4]+ 191.15427 159.7
[M+K]+ 212.08361 147.1
[M+H-H2O]+ 156.11771 129.1
[M+HCOO]- 218.11865 159.5
[M+CH3COO]- 232.13430 196.4
[M+Na-2H]- 194.09512 144.5
[M]+ 173.11990 136.3
[M]- 173.12100 136.3
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