CID 3007672

107679-88-9

Structural Information

Molecular Formula
C18H14Cl3N3O2
SMILES
C1O[C@@H]([C@@](O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C18H14Cl3N3O2/c19-13-3-1-12(2-4-13)17-18(26-11-25-17,8-24-10-22-9-23-24)15-6-5-14(20)7-16(15)21/h1-7,9-10,17H,8,11H2/t17-,18-/m1/s1
InChIKey
YQXVWEIGSWVVEF-QZTJIDSGSA-N
Compound name
1-[[(4S,5R)-5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.01517 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.02245 191.5
[M+Na]+ 432.00439 201.6
[M-H]- 408.00789 199.5
[M+NH4]+ 427.04899 201.6
[M+K]+ 447.97833 196.7
[M+H-H2O]+ 392.01243 180.8
[M+HCOO]- 454.01337 194.3
[M+CH3COO]- 468.02902 200.6
[M+Na-2H]- 429.98984 189.7
[M]+ 409.01462 195.7
[M]- 409.01572 195.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.