CID 10337

2-chloro-1,3-propanediol

Structural Information

Molecular Formula
C3H7ClO2
SMILES
C(C(CO)Cl)O
InChI
InChI=1S/C3H7ClO2/c4-3(1-5)2-6/h3,5-6H,1-2H2
InChIKey
DYPJJAAKPQKWTM-UHFFFAOYSA-N
Compound name
2-chloropropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

53
References

1123
Patents

110.01346 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.02074 116.2
[M+Na]+ 133.00268 126.8
[M+NH4]+ 128.04728 124.4
[M+K]+ 148.97662 122.3
[M-H]- 109.00618 114.7
[M+Na-2H]- 130.98813 119.9
[M]+ 110.01291 117.3
[M]- 110.01401 117.3
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

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