CID 486307

(r)-3-methyl-3-(methylsulfonyl)-1-(1h-1,2,4-triazol-1-yl)-2-(4-(trifluoromethyl)phenyl)butan-2-ol

Structural Information

Molecular Formula
C15H18F3N3O3S
SMILES
CC(C)([C@](CN1C=NC=N1)(C2=CC=C(C=C2)C(F)(F)F)O)S(=O)(=O)C
InChI
InChI=1S/C15H18F3N3O3S/c1-13(2,25(3,23)24)14(22,8-21-10-19-9-20-21)11-4-6-12(7-5-11)15(16,17)18/h4-7,9-10,22H,8H2,1-3H3/t14-/m0/s1
InChIKey
NZEBWFSFYQECNY-AWEZNQCLSA-N
Compound name
(2R)-3-methyl-3-methylsulfonyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

377.1021 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.10938 185.0
[M+Na]+ 400.09132 193.3
[M-H]- 376.09482 183.4
[M+NH4]+ 395.13592 194.4
[M+K]+ 416.06526 188.8
[M+H-H2O]+ 360.09936 175.5
[M+HCOO]- 422.10030 190.9
[M+CH3COO]- 436.11595 209.2
[M+Na-2H]- 398.07677 188.8
[M]+ 377.10155 184.5
[M]- 377.10265 184.5
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

No patent data available for this compound.