CID 3009763

Chembl34181

Structural Information

Molecular Formula
C21H31F2N3O3S
SMILES
CCCCCCCCCS(=O)(=O)[C@H](C)[C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O
InChI
InChI=1S/C21H31F2N3O3S/c1-3-4-5-6-7-8-9-12-30(28,29)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
SAKRKLPWMISAPC-DYESRHJHSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-nonylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.2054 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.21268 206.3
[M+Na]+ 466.19462 211.9
[M-H]- 442.19812 204.7
[M+NH4]+ 461.23922 213.2
[M+K]+ 482.16856 205.7
[M+H-H2O]+ 426.20266 195.8
[M+HCOO]- 488.20360 213.4
[M+CH3COO]- 502.21925 225.4
[M+Na-2H]- 464.18007 203.7
[M]+ 443.20485 210.2
[M]- 443.20595 210.2
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.