CID 2734835

3-chloro-5-fluorobenzyl alcohol

Structural Information

Molecular Formula
C7H6ClFO
SMILES
C1=C(C=C(C=C1F)Cl)CO
InChI
InChI=1S/C7H6ClFO/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2
InChIKey
VJTJBAMDTCIMOB-UHFFFAOYSA-N
Compound name
(3-chloro-5-fluorophenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

133
Patents

160.00912 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.016396 125.1
[M+Na]+ 182.998338 135.7
[M-H]- 159.001844 126.8
[M+NH4]+ 178.042943 146.7
[M+K]+ 198.972278 131.5
[M+H-H2O]+ 143.006380 120.6
[M+HCOO]- 205.007321 143.5
[M+CH3COO]- 219.022971 173.5
[M+Na-2H]- 180.983786 131.7
[M]+ 160.00857142 125.5
[M]- 160.00966858 125.5
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