CID 89884

3,4-dimethylbenzonitrile

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

1
References

518
Patents

131.0735 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.080776 126.0
[M+Na]+ 154.062718 137.4
[M-H]- 130.066224 130.0
[M+NH4]+ 149.107323 146.5
[M+K]+ 170.036658 134.4
[M+H-H2O]+ 114.070760 114.7
[M+HCOO]- 176.071701 147.0
[M+CH3COO]- 190.087351 187.8
[M+Na-2H]- 152.048166 132.6
[M]+ 131.07295142 121.7
[M]- 131.07404858 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