CID 3852718

3-chloro-5-hydroxybenzotrifluoride

Structural Information

Molecular Formula

C₇H₄ClF₃O

SMILES

C1=C(C=C(C=C1O)Cl)C(F)(F)F

InChI

InChI=1S/C7H4ClF3O/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3,12H

InChIKey

BPJWMOPEHPOKFT-UHFFFAOYSA-N

Compound name

3-chloro-5-(trifluoromethyl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 107
Patents: 195.99028 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	196.997556	130.2
[M+Na]+	218.979498	141.4
[M-H]-	194.983004	129.5
[M+NH4]+	214.024103	150.4
[M+K]+	234.953438	136.7
[M+H-H2O]+	178.987540	124.2
[M+HCOO]-	240.988481	144.9
[M+CH3COO]-	255.004131	178.8
[M+Na-2H]-	216.964946	136.2
[M]+	195.98973142	127.7
[M]-	195.99082858	127.7

Literature stripe

literature stripe

Patent stripe

patents stripe