CID 31155

2-methylbenzyl cyanide

Structural Information

Molecular Formula
C9H9N
SMILES
CC1=CC=CC=C1CC#N
InChI
InChI=1S/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3
InChIKey
WMGVPDQNPUQRND-UHFFFAOYSA-N
Compound name
2-(2-methylphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

2373
Patents

131.0735 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.080776 126.7
[M+Na]+ 154.062718 137.3
[M-H]- 130.066224 130.3
[M+NH4]+ 149.107323 146.8
[M+K]+ 170.036658 134.2
[M+H-H2O]+ 114.070760 115.1
[M+HCOO]- 176.071701 147.7
[M+CH3COO]- 190.087351 186.8
[M+Na-2H]- 152.048166 133.9
[M]+ 131.07295142 122.0
[M]- 131.07404858 122.0
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