CID 89718

3,5-dimethylbenzonitrile

Structural Information

Molecular Formula
C9H9N
SMILES
CC1=CC(=CC(=C1)C#N)C
InChI
InChI=1S/C9H9N/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,1-2H3
InChIKey
YFKRLZLGVDDKAL-UHFFFAOYSA-N
Compound name
3,5-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

547
Patents

131.0735 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.08078 126.0
[M+Na]+ 154.06272 137.4
[M-H]- 130.06622 130.0
[M+NH4]+ 149.10732 146.5
[M+K]+ 170.03666 134.4
[M+H-H2O]+ 114.07076 114.7
[M+HCOO]- 176.07170 147.0
[M+CH3COO]- 190.08735 187.8
[M+Na-2H]- 152.04817 132.6
[M]+ 131.07295 121.7
[M]- 131.07405 121.7
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