CID 3007675

107679-92-5

Structural Information

Molecular Formula
C20H18Cl3N3O2
SMILES
CC1(O[C@@H]([C@@](O1)(CN2C=NC=N2)C3=CC=C(C=C3)Cl)C4=C(C=C(C=C4)Cl)Cl)C
InChI
InChI=1S/C20H18Cl3N3O2/c1-19(2)27-18(16-8-7-15(22)9-17(16)23)20(28-19,10-26-12-24-11-25-26)13-3-5-14(21)6-4-13/h3-9,11-12,18H,10H2,1-2H3/t18-,20-/m1/s1
InChIKey
PXVVAPMIYZTHJR-UYAOXDASSA-N
Compound name
1-[[(4S,5R)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

437.04645 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.05373 196.2
[M+Na]+ 460.03567 207.3
[M-H]- 436.03917 204.7
[M+NH4]+ 455.08027 207.5
[M+K]+ 476.00961 202.3
[M+H-H2O]+ 420.04371 185.9
[M+HCOO]- 482.04465 198.8
[M+CH3COO]- 496.06030 205.4
[M+Na-2H]- 458.02112 194.2
[M]+ 437.04590 201.9
[M]- 437.04700 201.9
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.