CID 76280

4-methylbenzyl cyanide

Structural Information

Molecular Formula
C9H9N
SMILES
CC1=CC=C(C=C1)CC#N
InChI
InChI=1S/C9H9N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6H2,1H3
InChIKey
RNHKXHKUKJXLAU-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

1967
Patents

131.0735 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.08078 126.7
[M+Na]+ 154.06272 137.3
[M-H]- 130.06622 130.3
[M+NH4]+ 149.10732 146.8
[M+K]+ 170.03666 134.2
[M+H-H2O]+ 114.07076 115.1
[M+HCOO]- 176.07170 147.7
[M+CH3COO]- 190.08735 186.8
[M+Na-2H]- 152.04817 133.9
[M]+ 131.07295 122.0
[M]- 131.07405 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