CID 3007691

107680-09-1

Structural Information

Molecular Formula
C15H20ClN3O2
SMILES
CC(C)[C@@](CN1C=NC=N1)([C@](C)(C2=CC=C(C=C2)Cl)O)O
InChI
InChI=1S/C15H20ClN3O2/c1-11(2)15(21,8-19-10-17-9-18-19)14(3,20)12-4-6-13(16)7-5-12/h4-7,9-11,20-21H,8H2,1-3H3/t14-,15-/m0/s1
InChIKey
BPGRKWCPHNQLPC-GJZGRUSLSA-N
Compound name
(2S,3R)-2-(4-chlorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.1244 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.13168 172.6
[M+Na]+ 332.11362 179.6
[M-H]- 308.11712 172.9
[M+NH4]+ 327.15822 184.5
[M+K]+ 348.08756 174.5
[M+H-H2O]+ 292.12166 164.8
[M+HCOO]- 354.12260 181.9
[M+CH3COO]- 368.13825 198.6
[M+Na-2H]- 330.09907 176.2
[M]+ 309.12385 174.1
[M]- 309.12495 174.1
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.