CID 3007626

107659-55-2

Structural Information

Molecular Formula
C14H17Cl2N3O2
SMILES
CCC[C@@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O)O
InChI
InChI=1S/C14H17Cl2N3O2/c1-2-3-13(20)14(21,7-19-9-17-8-18-19)11-5-4-10(15)6-12(11)16/h4-6,8-9,13,20-21H,2-3,7H2,1H3/t13-,14-/m0/s1
InChIKey
ORSQPADWPNBMRM-KBPBESRZSA-N
Compound name
(2R,3S)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.0698 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.07708 172.6
[M+Na]+ 352.05902 180.7
[M-H]- 328.06252 172.2
[M+NH4]+ 347.10362 184.2
[M+K]+ 368.03296 174.2
[M+H-H2O]+ 312.06706 164.6
[M+HCOO]- 374.06800 178.6
[M+CH3COO]- 388.08365 200.7
[M+Na-2H]- 350.04447 174.2
[M]+ 329.06925 175.5
[M]- 329.07035 175.5
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.