CID 93354

Benzyl alcohol, 3,4-dichloro-alpha,alpha-bis(trifluoromethyl)-

Structural Information

Molecular Formula
C9H4Cl2F6O
SMILES
C1=CC(=C(C=C1C(C(F)(F)F)(C(F)(F)F)O)Cl)Cl
InChI
InChI=1S/C9H4Cl2F6O/c10-5-2-1-4(3-6(5)11)7(18,8(12,13)14)9(15,16)17/h1-3,18H
InChIKey
JCCWOKZXPBZZBV-UHFFFAOYSA-N
Compound name
2-(3,4-dichlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

311.95435 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.96163 151.0
[M+Na]+ 334.94357 162.6
[M-H]- 310.94707 146.2
[M+NH4]+ 329.98817 166.7
[M+K]+ 350.91751 155.7
[M+H-H2O]+ 294.95161 143.2
[M+HCOO]- 356.95255 153.9
[M+CH3COO]- 370.96820 198.3
[M+Na-2H]- 332.92902 155.3
[M]+ 311.95380 145.5
[M]- 311.95490 145.5
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