CID 86914

4-chloro-2,6-bis(hydroxymethyl)phenol

Structural Information

Molecular Formula
C8H9ClO3
SMILES
C1=C(C=C(C(=C1CO)O)CO)Cl
InChI
InChI=1S/C8H9ClO3/c9-7-1-5(3-10)8(12)6(2-7)4-11/h1-2,10-12H,3-4H2
InChIKey
OGMITUYZIACKHB-UHFFFAOYSA-N
Compound name
4-chloro-2,6-bis(hydroxymethyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

107
Patents

188.02402 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.03130 134.2
[M+Na]+ 211.01324 144.2
[M-H]- 187.01674 134.7
[M+NH4]+ 206.05784 153.5
[M+K]+ 226.98718 139.6
[M+H-H2O]+ 171.02128 130.8
[M+HCOO]- 233.02222 150.8
[M+CH3COO]- 247.03787 174.1
[M+Na-2H]- 208.99869 139.0
[M]+ 188.02347 135.6
[M]- 188.02457 135.6
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