CID 13263578

70894-66-5

Structural Information

Molecular Formula
C21H18Cl2N2O4
SMILES
C1[C@H](O[C@](O1)(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)COC(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H18Cl2N2O4/c22-16-6-7-18(19(23)10-16)21(13-25-9-8-24-14-25)28-12-17(29-21)11-27-20(26)15-4-2-1-3-5-15/h1-10,14,17H,11-13H2/t17-,21-/m1/s1
InChIKey
OYTQFYBMBBVDPN-DYESRHJHSA-N
Compound name
[(2S,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

432.06436 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.07164 198.7
[M+Na]+ 455.05358 206.9
[M-H]- 431.05708 209.5
[M+NH4]+ 450.09818 209.0
[M+K]+ 471.02752 203.1
[M+H-H2O]+ 415.06162 189.3
[M+HCOO]- 477.06256 207.4
[M+CH3COO]- 491.07821 208.2
[M+Na-2H]- 453.03903 197.2
[M]+ 432.06381 204.9
[M]- 432.06491 204.9
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

patents stripe