CID 129917223

3-chloro-5-(difluoromethyl)phenol

Structural Information

Molecular Formula
C7H5ClF2O
SMILES
C1=C(C=C(C=C1O)Cl)C(F)F
InChI
InChI=1S/C7H5ClF2O/c8-5-1-4(7(9)10)2-6(11)3-5/h1-3,7,11H
InChIKey
IQUYWTWUOCNOEA-UHFFFAOYSA-N
Compound name
3-chloro-5-(difluoromethyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

177.9997 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.006976 127.2
[M+Na]+ 200.988918 137.6
[M-H]- 176.992424 127.6
[M+NH4]+ 196.033523 148.0
[M+K]+ 216.962858 133.4
[M+H-H2O]+ 160.996960 121.8
[M+HCOO]- 222.997901 143.6
[M+CH3COO]- 237.013551 177.1
[M+Na-2H]- 198.974366 132.0
[M]+ 177.99915142 125.9
[M]- 178.00024858 125.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe