CID 18380195

2-(2,3,4-trimethylphenyl)acetonitrile

Structural Information

Molecular Formula
C11H13N
SMILES
CC1=C(C(=C(C=C1)CC#N)C)C
InChI
InChI=1S/C11H13N/c1-8-4-5-11(6-7-12)10(3)9(8)2/h4-5H,6H2,1-3H3
InChIKey
GSBAWTQJMFJVSW-UHFFFAOYSA-N
Compound name
2-(2,3,4-trimethylphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

159.1048 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.112076 133.3
[M+Na]+ 182.094018 144.8
[M-H]- 158.097524 137.5
[M+NH4]+ 177.138623 153.1
[M+K]+ 198.067958 141.5
[M+H-H2O]+ 142.102060 122.0
[M+HCOO]- 204.103001 153.8
[M+CH3COO]- 218.118651 194.2
[M+Na-2H]- 180.079466 138.4
[M]+ 159.10425142 130.0
[M]- 159.10534858 130.0
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