CID 123496

40635-66-3

Structural Information

Molecular Formula
C6H9ClO3
SMILES
CC(=O)OC(C)(C)C(=O)Cl
InChI
InChI=1S/C6H9ClO3/c1-4(8)10-6(2,3)5(7)9/h1-3H3
InChIKey
RBTCRFLJLUNCLL-UHFFFAOYSA-N
Compound name
(1-chloro-2-methyl-1-oxopropan-2-yl) acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1246
Patents

164.02402 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.031296 128.7
[M+Na]+ 187.013238 137.4
[M-H]- 163.016744 129.6
[M+NH4]+ 182.057843 150.5
[M+K]+ 202.987178 136.5
[M+H-H2O]+ 147.021280 126.0
[M+HCOO]- 209.022221 145.8
[M+CH3COO]- 223.037871 176.4
[M+Na-2H]- 184.998686 134.0
[M]+ 164.02347142 133.1
[M]- 164.02456858 133.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe