CID 3007615

107659-45-0

Structural Information

Molecular Formula
C17H13Cl4N3O2
SMILES
C1=CC(=C(C=C1Cl)Cl)[C@@H]([C@](CN2C=NC=N2)(C3=C(C=C(C=C3)Cl)Cl)O)O
InChI
InChI=1S/C17H13Cl4N3O2/c18-10-1-3-12(14(20)5-10)16(25)17(26,7-24-9-22-8-23-24)13-4-2-11(19)6-15(13)21/h1-6,8-9,16,25-26H,7H2/t16-,17-/m0/s1
InChIKey
PXKAVCFCMOQTOO-IRXDYDNUSA-N
Compound name
(1S,2R)-1,2-bis(2,4-dichlorophenyl)-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

430.9762 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.98348 189.0
[M+Na]+ 453.96542 197.8
[M-H]- 429.96892 189.4
[M+NH4]+ 449.01002 196.4
[M+K]+ 469.93936 190.5
[M+H-H2O]+ 413.97346 180.1
[M+HCOO]- 475.97440 184.4
[M+CH3COO]- 489.99005 195.6
[M+Na-2H]- 451.95087 187.7
[M]+ 430.97565 191.0
[M]- 430.97675 191.0
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.