CID 78067769

3-chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol

Structural Information

Molecular Formula
C10H13ClO4
SMILES
COC1=C(C=CC(=C1)C(C(CCl)O)O)O
InChI
InChI=1S/C10H13ClO4/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10,12-14H,5H2,1H3
InChIKey
YGHRQWKTVXMGDU-UHFFFAOYSA-N
Compound name
3-chloro-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.05023 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.05751 146.1
[M+Na]+ 255.03945 153.7
[M-H]- 231.04295 146.1
[M+NH4]+ 250.08405 163.1
[M+K]+ 271.01339 150.2
[M+H-H2O]+ 215.04749 142.1
[M+HCOO]- 277.04843 160.3
[M+CH3COO]- 291.06408 182.8
[M+Na-2H]- 253.02490 148.2
[M]+ 232.04968 148.2
[M]- 232.05078 148.2
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

No patent data available for this compound.