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

70
Patents

196.02911 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.036386 136.0
[M+Na]+ 219.018328 145.8
[M-H]- 195.021834 140.3
[M+NH4]+ 214.062933 156.7
[M+K]+ 234.992268 142.4
[M+H-H2O]+ 179.026370 131.8
[M+HCOO]- 241.027311 154.7
[M+CH3COO]- 255.042961 184.5
[M+Na-2H]- 217.003776 139.7
[M]+ 196.02856142 139.4
[M]- 196.02965858 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