CID 3009753

Chembl285564

Structural Information

Molecular Formula
C19H27F2N3OS
SMILES
CCCCCCCS[C@H](C)[C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O
InChI
InChI=1S/C19H27F2N3OS/c1-3-4-5-6-7-10-26-15(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
PHAFBJVSCJUGGF-DNVCBOLYSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-heptylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.1843 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.19158 190.8
[M+Na]+ 406.17352 197.1
[M-H]- 382.17702 189.2
[M+NH4]+ 401.21812 200.5
[M+K]+ 422.14746 190.8
[M+H-H2O]+ 366.18156 180.1
[M+HCOO]- 428.18250 199.5
[M+CH3COO]- 442.19815 216.6
[M+Na-2H]- 404.15897 187.6
[M]+ 383.18375 193.4
[M]- 383.18485 193.4
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.