CID 3007621

107659-49-4

Structural Information

Molecular Formula
C17H15Cl2N3O2
SMILES
C1=CC=C(C(=C1)[C@@H]([C@](CN2C=NC=N2)(C3=CC=CC=C3Cl)O)O)Cl
InChI
InChI=1S/C17H15Cl2N3O2/c18-14-7-3-1-5-12(14)16(23)17(24,9-22-11-20-10-21-22)13-6-2-4-8-15(13)19/h1-8,10-11,16,23-24H,9H2/t16-,17-/m0/s1
InChIKey
ANLXICFIPWEMIN-IRXDYDNUSA-N
Compound name
(1S,2R)-1,2-bis(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.05414 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.06142 179.6
[M+Na]+ 386.04336 187.7
[M-H]- 362.04686 182.3
[M+NH4]+ 381.08796 189.2
[M+K]+ 402.01730 180.2
[M+H-H2O]+ 346.05140 170.2
[M+HCOO]- 408.05234 185.8
[M+CH3COO]- 422.06799 188.3
[M+Na-2H]- 384.02881 182.0
[M]+ 363.05359 181.4
[M]- 363.05469 181.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.