CID 4321027

4301-04-6

Structural Information

Molecular Formula
C5H7Cl3O
SMILES
CC(CCl)(CCl)C(=O)Cl
InChI
InChI=1S/C5H7Cl3O/c1-5(2-6,3-7)4(8)9/h2-3H2,1H3
InChIKey
GTJUHRDCMURWFN-UHFFFAOYSA-N
Compound name
3-chloro-2-(chloromethyl)-2-methylpropanoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

187.95625 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.96353 133.0
[M+Na]+ 210.94547 142.1
[M-H]- 186.94897 132.1
[M+NH4]+ 205.99007 153.9
[M+K]+ 226.91941 137.7
[M+H-H2O]+ 170.95351 131.7
[M+HCOO]- 232.95445 140.1
[M+CH3COO]- 246.97010 181.0
[M+Na-2H]- 208.93092 137.8
[M]+ 187.95570 135.8
[M]- 187.95680 135.8
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