CID 3009754

(2r)-2-(2,4-difluorophenyl)-3-methyl-3-octylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol

Structural Information

Molecular Formula
C21H31F2N3OS
SMILES
CCCCCCCCSC(C)(C)[C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O
InChI
InChI=1S/C21H31F2N3OS/c1-4-5-6-7-8-9-12-28-20(2,3)21(27,14-26-16-24-15-25-26)18-11-10-17(22)13-19(18)23/h10-11,13,15-16,27H,4-9,12,14H2,1-3H3/t21-/m0/s1
InChIKey
QEXWLJYBKUAYOD-NRFANRHFSA-N
Compound name
(2R)-2-(2,4-difluorophenyl)-3-methyl-3-octylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

411.21558 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.22286 201.0
[M+Na]+ 434.20480 207.0
[M-H]- 410.20830 199.3
[M+NH4]+ 429.24940 209.7
[M+K]+ 450.17874 200.3
[M+H-H2O]+ 394.21284 190.4
[M+HCOO]- 456.21378 208.5
[M+CH3COO]- 470.22943 222.1
[M+Na-2H]- 432.19025 198.8
[M]+ 411.21503 204.2
[M]- 411.21613 204.2
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

No patent data available for this compound.