CID 3007707

107680-24-0

Structural Information

Molecular Formula
C21H23ClFN3O2
SMILES
CCCC[C@](C1=CC=C(C=C1)F)([C@](CN2C=NC=N2)(C3=CC=CC=C3Cl)O)O
InChI
InChI=1S/C21H23ClFN3O2/c1-2-3-12-20(27,16-8-10-17(23)11-9-16)21(28,13-26-15-24-14-25-26)18-6-4-5-7-19(18)22/h4-11,14-15,27-28H,2-3,12-13H2,1H3/t20-,21-/m0/s1
InChIKey
GQUWFRJNNINRQS-SFTDATJTSA-N
Compound name
(2R,3S)-2-(2-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)heptane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.14627 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.15355 196.1
[M+Na]+ 426.13549 202.8
[M-H]- 402.13899 197.8
[M+NH4]+ 421.18009 203.7
[M+K]+ 442.10943 195.0
[M+H-H2O]+ 386.14353 185.2
[M+HCOO]- 448.14447 204.4
[M+CH3COO]- 462.16012 215.2
[M+Na-2H]- 424.12094 198.7
[M]+ 403.14572 197.1
[M]- 403.14682 197.1
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.