CID 3009760

Chembl38316

Structural Information

Molecular Formula
C18H25F2N3O3S
SMILES
CCCCCCS(=O)(=O)[C@H](C)[C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O
InChI
InChI=1S/C18H25F2N3O3S/c1-3-4-5-6-9-27(25,26)14(2)18(24,11-23-13-21-12-22-23)16-8-7-15(19)10-17(16)20/h7-8,10,12-14,24H,3-6,9,11H2,1-2H3/t14-,18-/m1/s1
InChIKey
OGRLFOWFICWPGH-RDTXWAMCSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-hexylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.15848 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.16576 193.6
[M+Na]+ 424.14770 200.6
[M-H]- 400.15120 192.6
[M+NH4]+ 419.19230 202.3
[M+K]+ 440.12164 195.1
[M+H-H2O]+ 384.15574 183.7
[M+HCOO]- 446.15668 201.8
[M+CH3COO]- 460.17233 216.7
[M+Na-2H]- 422.13315 192.4
[M]+ 401.15793 196.6
[M]- 401.15903 196.6
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.