CID 3007698

107680-15-9

Structural Information

Molecular Formula
C18H16Cl3N3O2
SMILES
C[C@](C1=C(C=C(C=C1)Cl)Cl)([C@](CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O)O
InChI
InChI=1S/C18H16Cl3N3O2/c1-17(25,15-7-6-14(20)8-16(15)21)18(26,9-24-11-22-10-23-24)12-2-4-13(19)5-3-12/h2-8,10-11,25-26H,9H2,1H3/t17-,18-/m0/s1
InChIKey
DNYCEXVCJFBDSF-ROUUACIJSA-N
Compound name
(2R,3S)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

411.03082 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.03810 191.6
[M+Na]+ 434.02004 200.4
[M-H]- 410.02354 193.6
[M+NH4]+ 429.06464 199.9
[M+K]+ 449.99398 192.6
[M+H-H2O]+ 394.02808 182.4
[M+HCOO]- 456.02902 191.3
[M+CH3COO]- 470.04467 213.8
[M+Na-2H]- 432.00549 193.5
[M]+ 411.03027 194.2
[M]- 411.03137 194.2
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.