CID 79802

2,3-dimethylbenzonitrile

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

458
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 126.7
[M+Na]+ 154.06272 140.3
[M+NH4]+ 149.10732 132.9
[M+K]+ 170.03666 130.2
[M-H]- 130.06622 122.5
[M+Na-2H]- 152.04817 132.2
[M]+ 131.07295 126.8
[M]- 131.07405 126.8
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