CID 3007706

107680-23-9

Structural Information

Molecular Formula
C21H23Cl2N3O2
SMILES
CCCC[C@](C1=CC=CC=C1)([C@](CN2C=NC=N2)(C3=C(C=C(C=C3)Cl)Cl)O)O
InChI
InChI=1S/C21H23Cl2N3O2/c1-2-3-11-20(27,16-7-5-4-6-8-16)21(28,13-26-15-24-14-25-26)18-10-9-17(22)12-19(18)23/h4-10,12,14-15,27-28H,2-3,11,13H2,1H3/t20-,21-/m0/s1
InChIKey
AJBFTKKXGPDMJF-SFTDATJTSA-N
Compound name
(2R,3S)-2-(2,4-dichlorophenyl)-3-phenyl-1-(1,2,4-triazol-1-yl)heptane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.11673 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.12401 199.2
[M+Na]+ 442.10595 206.0
[M-H]- 418.10945 201.5
[M+NH4]+ 437.15055 206.7
[M+K]+ 458.07989 197.8
[M+H-H2O]+ 402.11399 189.2
[M+HCOO]- 464.11493 203.3
[M+CH3COO]- 478.13058 216.6
[M+Na-2H]- 440.09140 201.5
[M]+ 419.11618 202.2
[M]- 419.11728 202.2
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.