CID 3009755

Chembl34195

Structural Information

Molecular Formula
C21H31F2N3OS
SMILES
CCCCCCCCCS[C@H](C)[C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O
InChI
InChI=1S/C21H31F2N3OS/c1-3-4-5-6-7-8-9-12-28-17(2)21(27,14-26-16-24-15-25-26)19-11-10-18(22)13-20(19)23/h10-11,13,15-17,27H,3-9,12,14H2,1-2H3/t17-,21-/m1/s1
InChIKey
VUDVNIHYBAMSGB-DYESRHJHSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-nonylsulfanyl-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

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.22286 199.3
[M+Na]+ 434.20480 204.6
[M-H]- 410.20830 197.3
[M+NH4]+ 429.24940 207.8
[M+K]+ 450.17874 197.8
[M+H-H2O]+ 394.21284 188.2
[M+HCOO]- 456.21378 207.3
[M+CH3COO]- 470.22943 222.3
[M+Na-2H]- 432.19025 195.1
[M]+ 411.21503 202.5
[M]- 411.21613 202.5
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.