CID 15728

3,4-dichlorobenzyl alcohol

Structural Information

Molecular Formula
C7H6Cl2O
SMILES
C1=CC(=C(C=C1CO)Cl)Cl
InChI
InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4H2
InChIKey
FVJIUQSKXOYFKG-UHFFFAOYSA-N
Compound name
(3,4-dichlorophenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1311
Patents

175.97957 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.986846 128.8
[M+Na]+ 198.968788 139.6
[M-H]- 174.972294 131.0
[M+NH4]+ 194.013393 150.1
[M+K]+ 214.942728 134.4
[M+H-H2O]+ 158.976830 125.9
[M+HCOO]- 220.977771 143.1
[M+CH3COO]- 234.993421 175.7
[M+Na-2H]- 196.954236 135.1
[M]+ 175.97902142 131.2
[M]- 175.98011858 131.2
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