CID 2779031

(alphar)-alpha-methyl-3,5-bis(trifluoromethyl)benzenemethanol

Structural Information

Molecular Formula
C10H8F6O
SMILES
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O
InChI
InChI=1S/C10H8F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-5,17H,1H3/t5-/m1/s1
InChIKey
MMSCIQKQJVBPIR-RXMQYKEDSA-N
Compound name
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

571
Patents

258.04794 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.055216 148.0
[M+Na]+ 281.037158 157.5
[M-H]- 257.040664 143.2
[M+NH4]+ 276.081763 164.5
[M+K]+ 297.011098 153.8
[M+H-H2O]+ 241.045200 138.4
[M+HCOO]- 303.046141 160.3
[M+CH3COO]- 317.061791 193.4
[M+Na-2H]- 279.022606 150.4
[M]+ 258.04739142 139.2
[M]- 258.04848858 139.2
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