CID 3007647

107659-73-4

Structural Information

Molecular Formula
C18H11Cl4N3O3
SMILES
C1=CC(=C(C=C1Cl)Cl)[C@@H]2[C@@](OC(=O)O2)(CN3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C18H11Cl4N3O3/c19-10-1-3-12(14(21)5-10)16-18(28-17(26)27-16,7-25-9-23-8-24-25)13-4-2-11(20)6-15(13)22/h1-6,8-9,16H,7H2/t16-,18-/m1/s1
InChIKey
ISQDVMUTSRLLQF-SJLPKXTDSA-N
Compound name
(4S,5R)-4,5-bis(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.95544 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.96272 199.7
[M+Na]+ 479.94466 210.7
[M-H]- 455.94816 206.5
[M+NH4]+ 474.98926 208.1
[M+K]+ 495.91860 206.2
[M+H-H2O]+ 439.95270 189.6
[M+HCOO]- 501.95364 197.2
[M+CH3COO]- 515.96929 207.6
[M+Na-2H]- 477.93011 195.5
[M]+ 456.95489 204.5
[M]- 456.95599 204.5
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.