CID 129917756

3-(difluoromethyl)-5-methylphenol

Structural Information

Molecular Formula
C8H8F2O
SMILES
CC1=CC(=CC(=C1)O)C(F)F
InChI
InChI=1S/C8H8F2O/c1-5-2-6(8(9)10)4-7(11)3-5/h2-4,8,11H,1H3
InChIKey
LIZNSQLUZCWQAX-UHFFFAOYSA-N
Compound name
3-(difluoromethyl)-5-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.05432 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.06160 127.3
[M+Na]+ 181.04354 136.4
[M-H]- 157.04704 127.7
[M+NH4]+ 176.08814 148.0
[M+K]+ 197.01748 134.1
[M+H-H2O]+ 141.05158 120.8
[M+HCOO]- 203.05252 147.8
[M+CH3COO]- 217.06817 176.3
[M+Na-2H]- 179.02899 131.9
[M]+ 158.05377 124.2
[M]- 158.05487 124.2
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

No patent data available for this compound.