CID 140867

2,4-dimethylbenzoyl chloride

Structural Information

Molecular Formula
C9H9ClO
SMILES
CC1=CC(=C(C=C1)C(=O)Cl)C
InChI
InChI=1S/C9H9ClO/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3
InChIKey
JUOGRBULLOEKKQ-UHFFFAOYSA-N
Compound name
2,4-dimethylbenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

288
Patents

168.0342 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04148 130.0
[M+Na]+ 191.02342 140.2
[M-H]- 167.02692 134.3
[M+NH4]+ 186.06802 152.0
[M+K]+ 206.99736 136.7
[M+H-H2O]+ 151.03146 126.0
[M+HCOO]- 213.03240 149.5
[M+CH3COO]- 227.04805 179.5
[M+Na-2H]- 189.00887 135.4
[M]+ 168.03365 132.8
[M]- 168.03475 132.8
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