CID 3009749

Chembl289458

Structural Information

Molecular Formula
C15H19F2N3OS
SMILES
CCCS[C@H](C)[C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O
InChI
InChI=1S/C15H19F2N3OS/c1-3-6-22-11(2)15(21,8-20-10-18-9-19-20)13-5-4-12(16)7-14(13)17/h4-5,7,9-11,21H,3,6,8H2,1-2H3/t11-,15-/m1/s1
InChIKey
DHYZMKXBZNOVIS-IAQYHMDHSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-propylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.1217 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.12898 173.7
[M+Na]+ 350.11092 181.8
[M-H]- 326.11442 172.9
[M+NH4]+ 345.15552 185.7
[M+K]+ 366.08486 176.4
[M+H-H2O]+ 310.11896 163.8
[M+HCOO]- 372.11990 183.7
[M+CH3COO]- 386.13555 204.9
[M+Na-2H]- 348.09637 172.3
[M]+ 327.12115 174.9
[M]- 327.12225 174.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.