CID 3007644

107659-70-1

Structural Information

Molecular Formula
C18H13Cl2N3O3
SMILES
C1=CC=C(C=C1)[C@@H]2[C@@](OC(=O)O2)(CN3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C18H13Cl2N3O3/c19-13-6-7-14(15(20)8-13)18(9-23-11-21-10-22-23)16(25-17(24)26-18)12-4-2-1-3-5-12/h1-8,10-11,16H,9H2/t16-,18-/m1/s1
InChIKey
QVYDQESMDIQWLK-SJLPKXTDSA-N
Compound name
(4S,5R)-4-(2,4-dichlorophenyl)-5-phenyl-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

389.0334 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.04068 186.8
[M+Na]+ 412.02262 197.5
[M-H]- 388.02612 196.7
[M+NH4]+ 407.06722 197.7
[M+K]+ 427.99656 193.0
[M+H-H2O]+ 372.03066 176.7
[M+HCOO]- 434.03160 195.7
[M+CH3COO]- 448.04725 197.3
[M+Na-2H]- 410.00807 186.5
[M]+ 389.03285 191.9
[M]- 389.03395 191.9
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.