CID 87323442

4-acetyl-2-methylbenzoyl chloride

Structural Information

Molecular Formula
C10H9ClO2
SMILES
CC1=C(C=CC(=C1)C(=O)C)C(=O)Cl
InChI
InChI=1S/C10H9ClO2/c1-6-5-8(7(2)12)3-4-9(6)10(11)13/h3-5H,1-2H3
InChIKey
DWEMIPZCGUHMSX-UHFFFAOYSA-N
Compound name
4-acetyl-2-methylbenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

196.02911 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.03639 136.0
[M+Na]+ 219.01833 145.8
[M-H]- 195.02183 140.3
[M+NH4]+ 214.06293 156.7
[M+K]+ 234.99227 142.4
[M+H-H2O]+ 179.02637 131.8
[M+HCOO]- 241.02731 154.7
[M+CH3COO]- 255.04296 184.5
[M+Na-2H]- 217.00378 139.7
[M]+ 196.02856 139.4
[M]- 196.02966 139.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe