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

5
Patents

173.12045 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.127726 141.2
[M+Na]+ 196.109668 150.1
[M-H]- 172.113174 144.5
[M+NH4]+ 191.154273 159.7
[M+K]+ 212.083608 147.1
[M+H-H2O]+ 156.117710 129.1
[M+HCOO]- 218.118651 159.5
[M+CH3COO]- 232.134301 196.4
[M+Na-2H]- 194.095116 144.5
[M]+ 173.11990142 136.3
[M]- 173.12099858 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