CID 12291292

53065-95-5

Structural Information

Molecular Formula
C8H7Cl3O
SMILES
C1=CC(=C(C=C1C(CCl)O)Cl)Cl
InChI
InChI=1S/C8H7Cl3O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,12H,4H2
InChIKey
LKALNWLBXMXTJS-UHFFFAOYSA-N
Compound name
2-chloro-1-(3,4-dichlorophenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

223.95625 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.96353 138.8
[M+Na]+ 246.94547 148.8
[M-H]- 222.94897 139.8
[M+NH4]+ 241.99007 158.0
[M+K]+ 262.91941 142.8
[M+H-H2O]+ 206.95351 136.5
[M+HCOO]- 268.95445 146.4
[M+CH3COO]- 282.97010 185.1
[M+Na-2H]- 244.93092 142.3
[M]+ 223.95570 141.1
[M]- 223.95680 141.1
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