CID 90494

1-chloro-3-hydroxyacetone

Structural Information

Molecular Formula
C3H5ClO2
SMILES
C(C(=O)CCl)O
InChI
InChI=1S/C3H5ClO2/c4-1-3(6)2-5/h5H,1-2H2
InChIKey
JWZYQAITGQPZNM-UHFFFAOYSA-N
Compound name
1-chloro-3-hydroxypropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

96
Patents

107.99781 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.005086 115.3
[M+Na]+ 130.987028 124.2
[M-H]- 106.990534 114.7
[M+NH4]+ 126.031633 138.4
[M+K]+ 146.960968 122.4
[M+H-H2O]+ 90.995070 112.7
[M+HCOO]- 152.996011 133.8
[M+CH3COO]- 167.011661 163.2
[M+Na-2H]- 128.972476 121.9
[M]+ 107.99726142 116.8
[M]- 107.99835858 116.8
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