CID 3009751

Chembl38210

Structural Information

Molecular Formula
C17H23F2N3OS
SMILES
CCCCCS[C@H](C)[C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O
InChI
InChI=1S/C17H23F2N3OS/c1-3-4-5-8-24-13(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
LISNTBIRDAZVIC-CXAGYDPISA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-pentylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.15298 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.16026 182.3
[M+Na]+ 378.14220 189.5
[M-H]- 354.14570 181.1
[M+NH4]+ 373.18680 193.1
[M+K]+ 394.11614 183.6
[M+H-H2O]+ 338.15024 172.0
[M+HCOO]- 400.15118 191.7
[M+CH3COO]- 414.16683 210.7
[M+Na-2H]- 376.12765 180.0
[M]+ 355.15243 184.2
[M]- 355.15353 184.2
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.