CID 12351885

2,5-dimethylbenzoyl chloride

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

196
Patents

168.0342 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.041476 130.0
[M+Na]+ 191.023418 140.2
[M-H]- 167.026924 134.3
[M+NH4]+ 186.068023 152.0
[M+K]+ 206.997358 136.7
[M+H-H2O]+ 151.031460 126.0
[M+HCOO]- 213.032401 149.5
[M+CH3COO]- 227.048051 179.5
[M+Na-2H]- 189.008866 135.4
[M]+ 168.03365142 132.8
[M]- 168.03474858 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

No literature data available for this compound.

Patent stripe

patents stripe