CID 11127919

3,5-dichloro-4-methylbenzoyl chloride

Structural Information

Molecular Formula
C8H5Cl3O
SMILES
CC1=C(C=C(C=C1Cl)C(=O)Cl)Cl
InChI
InChI=1S/C8H5Cl3O/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,1H3
InChIKey
UNONPWRUIRVAIG-UHFFFAOYSA-N
Compound name
3,5-dichloro-4-methylbenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

221.9406 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.94788 137.0
[M+Na]+ 244.92982 148.6
[M-H]- 220.93332 139.7
[M+NH4]+ 239.97442 157.1
[M+K]+ 260.90376 143.0
[M+H-H2O]+ 204.93786 134.7
[M+HCOO]- 266.93880 146.2
[M+CH3COO]- 280.95445 187.9
[M+Na-2H]- 242.91527 140.3
[M]+ 221.94005 140.8
[M]- 221.94115 140.8
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