CID 3009761

Chembl38144

Structural Information

Molecular Formula
C19H27F2N3O3S
SMILES
CCCCCCCS(=O)(=O)[C@H](C)[C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O
InChI
InChI=1S/C19H27F2N3O3S/c1-3-4-5-6-7-10-28(26,27)15(2)19(25,12-24-14-22-13-23-24)17-9-8-16(20)11-18(17)21/h8-9,11,13-15,25H,3-7,10,12H2,1-2H3/t15-,19-/m1/s1
InChIKey
NSBUZUAAMRQLAG-DNVCBOLYSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-heptylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.17413 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.18141 197.9
[M+Na]+ 438.16335 204.4
[M-H]- 414.16685 196.6
[M+NH4]+ 433.20795 205.9
[M+K]+ 454.13729 198.7
[M+H-H2O]+ 398.17139 187.7
[M+HCOO]- 460.17233 205.7
[M+CH3COO]- 474.18798 219.6
[M+Na-2H]- 436.14880 196.2
[M]+ 415.17358 201.1
[M]- 415.17468 201.1
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.