CID 81088

3,5-dimethylbenzoyl chloride

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

2
References

1174
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 131.2
[M+Na]+ 191.02342 146.0
[M+NH4]+ 186.06802 140.8
[M+K]+ 206.99736 138.8
[M-H]- 167.02692 133.9
[M+Na-2H]- 189.00887 138.9
[M]+ 168.03365 134.4
[M]- 168.03475 134.4
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