CID 3007627

107659-56-3

Structural Information

Molecular Formula
C14H18ClN3O2
SMILES
CC(C)[C@@H]([C@](CN1C=NC=N1)(C2=CC=C(C=C2)Cl)O)O
InChI
InChI=1S/C14H18ClN3O2/c1-10(2)13(19)14(20,7-18-9-16-8-17-18)11-3-5-12(15)6-4-11/h3-6,8-10,13,19-20H,7H2,1-2H3/t13-,14-/m0/s1
InChIKey
YFOSESWIEOHSDT-KBPBESRZSA-N
Compound name
(2R,3S)-2-(4-chlorophenyl)-4-methyl-1-(1,2,4-triazol-1-yl)pentane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

295.10876 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.11604 167.0
[M+Na]+ 318.09798 173.8
[M-H]- 294.10148 167.2
[M+NH4]+ 313.14258 179.3
[M+K]+ 334.07192 168.9
[M+H-H2O]+ 278.10602 158.9
[M+HCOO]- 340.10696 177.3
[M+CH3COO]- 354.12261 196.0
[M+Na-2H]- 316.08343 169.0
[M]+ 295.10821 168.1
[M]- 295.10931 168.1
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.