CID 19367940

2-chloro-3-methylbenzoyl chloride

Structural Information

Molecular Formula
C8H6Cl2O
SMILES
CC1=C(C(=CC=C1)C(=O)Cl)Cl
InChI
InChI=1S/C8H6Cl2O/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3
InChIKey
FUUCTBPASNZPKE-UHFFFAOYSA-N
Compound name
2-chloro-3-methylbenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

98
Patents

187.97957 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.98685 131.3
[M+Na]+ 210.96879 142.3
[M-H]- 186.97229 135.0
[M+NH4]+ 206.01339 152.8
[M+K]+ 226.94273 137.5
[M+H-H2O]+ 170.97683 128.2
[M+HCOO]- 232.97777 146.1
[M+CH3COO]- 246.99342 181.3
[M+Na-2H]- 208.95424 136.5
[M]+ 187.97902 134.8
[M]- 187.98012 134.8
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