CID 3007709

107680-26-2

Structural Information

Molecular Formula
C16H22ClN3O2
SMILES
CCCC[C@@](CN1C=NC=N1)([C@](C)(C2=CC=C(C=C2)Cl)O)O
InChI
InChI=1S/C16H22ClN3O2/c1-3-4-9-16(22,10-20-12-18-11-19-20)15(2,21)13-5-7-14(17)8-6-13/h5-8,11-12,21-22H,3-4,9-10H2,1-2H3/t15-,16+/m0/s1
InChIKey
DSFPPUJPRUNVCI-JKSUJKDBSA-N
Compound name
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.14005 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.147326 178.1
[M+Na]+ 346.129268 184.9
[M-H]- 322.132774 178.0
[M+NH4]+ 341.173873 189.4
[M+K]+ 362.103208 179.1
[M+H-H2O]+ 306.137310 169.8
[M+HCOO]- 368.138251 187.9
[M+CH3COO]- 382.153901 200.7
[M+Na-2H]- 344.114716 182.1
[M]+ 323.13950142 180.4
[M]- 323.14059858 180.4
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.