CID 3009759

Chembl37675

Structural Information

Molecular Formula
C17H23F2N3O3S
SMILES
CCCCCS(=O)(=O)[C@H](C)[C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O
InChI
InChI=1S/C17H23F2N3O3S/c1-3-4-5-8-26(24,25)13(2)17(23,10-22-12-20-11-21-22)15-7-6-14(18)9-16(15)19/h6-7,9,11-13,23H,3-5,8,10H2,1-2H3/t13-,17-/m1/s1
InChIKey
LKLNPSQAZVXMHJ-CXAGYDPISA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-pentylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.14282 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.15010 189.4
[M+Na]+ 410.13204 196.8
[M-H]- 386.13554 188.5
[M+NH4]+ 405.17664 198.6
[M+K]+ 426.10598 191.5
[M+H-H2O]+ 370.14008 179.6
[M+HCOO]- 432.14102 197.8
[M+CH3COO]- 446.15667 213.8
[M+Na-2H]- 408.11749 188.6
[M]+ 387.14227 192.0
[M]- 387.14337 192.0
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.