CID 3007654

107659-78-9

Structural Information

Molecular Formula
C19H16ClN3O3
SMILES
CC1=CC=C(C=C1)[C@@H]2[C@@](OC(=O)O2)(CN3C=NC=N3)C4=CC=CC=C4Cl
InChI
InChI=1S/C19H16ClN3O3/c1-13-6-8-14(9-7-13)17-19(26-18(24)25-17,10-23-12-21-11-22-23)15-4-2-3-5-16(15)20/h2-9,11-12,17H,10H2,1H3/t17-,19-/m1/s1
InChIKey
FSNIDGWRLPJZGU-IEBWSBKVSA-N
Compound name
(4S,5R)-4-(2-chlorophenyl)-5-(4-methylphenyl)-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

369.088 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.09528 184.1
[M+Na]+ 392.07722 194.3
[M-H]- 368.08072 194.9
[M+NH4]+ 387.12182 195.4
[M+K]+ 408.05116 190.5
[M+H-H2O]+ 352.08526 174.1
[M+HCOO]- 414.08620 198.1
[M+CH3COO]- 428.10185 195.2
[M+Na-2H]- 390.06267 184.3
[M]+ 369.08745 188.5
[M]- 369.08855 188.5
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.