CID 3007632

107659-61-0

Structural Information

Molecular Formula
C14H18ClN3O2
SMILES
CCC[C@@H]([C@](CN1C=NC=N1)(C2=CC=C(C=C2)Cl)O)O
InChI
InChI=1S/C14H18ClN3O2/c1-2-3-13(19)14(20,8-18-10-16-9-17-18)11-4-6-12(15)7-5-11/h4-7,9-10,13,19-20H,2-3,8H2,1H3/t13-,14-/m0/s1
InChIKey
BAQPVHASJGXGTQ-KBPBESRZSA-N
Compound name
(2R,3S)-2-(4-chlorophenyl)-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

295.10876 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.11604 167.7
[M+Na]+ 318.09798 174.8
[M-H]- 294.10148 167.6
[M+NH4]+ 313.14258 180.0
[M+K]+ 334.07192 169.3
[M+H-H2O]+ 278.10602 159.3
[M+HCOO]- 340.10696 178.9
[M+CH3COO]- 354.12261 195.1
[M+Na-2H]- 316.08343 170.7
[M]+ 295.10821 169.3
[M]- 295.10931 169.3
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.