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]+ 324.14733 178.1
[M+Na]+ 346.12927 184.9
[M-H]- 322.13277 178.0
[M+NH4]+ 341.17387 189.4
[M+K]+ 362.10321 179.1
[M+H-H2O]+ 306.13731 169.8
[M+HCOO]- 368.13825 187.9
[M+CH3COO]- 382.15390 200.7
[M+Na-2H]- 344.11472 182.1
[M]+ 323.13950 180.4
[M]- 323.14060 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.