CID 34071

Chlorohydroxyacetone benzoate

Structural Information

Molecular Formula
C10H9ClO3
SMILES
C1=CC=C(C=C1)C(=O)OCC(=O)CCl
InChI
InChI=1S/C10H9ClO3/c11-6-9(12)7-14-10(13)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
LRCCOISSUIDSEU-UHFFFAOYSA-N
Compound name
(3-chloro-2-oxopropyl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

212.02402 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.03130 141.3
[M+Na]+ 235.01324 149.2
[M-H]- 211.01674 144.9
[M+NH4]+ 230.05784 160.7
[M+K]+ 250.98718 146.3
[M+H-H2O]+ 195.02128 136.3
[M+HCOO]- 257.02222 160.3
[M+CH3COO]- 271.03787 183.5
[M+Na-2H]- 232.99869 146.3
[M]+ 212.02347 145.3
[M]- 212.02457 145.3
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