CID 3009128

1-[[(2s,4s)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-2-methyl-4-nitro-imidazole

Structural Information

Molecular Formula
C15H15Cl2N3O4
SMILES
CC1=NC(=CN1C[C@H]2CO[C@](O2)(C)C3=C(C=C(C=C3)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C15H15Cl2N3O4/c1-9-18-14(20(21)22)7-19(9)6-11-8-23-15(2,24-11)12-4-3-10(16)5-13(12)17/h3-5,7,11H,6,8H2,1-2H3/t11-,15-/m0/s1
InChIKey
UXNABBFRNIHDPZ-NHYWBVRUSA-N
Compound name
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-2-methyl-4-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.04398 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.05126 185.1
[M+Na]+ 394.03320 193.5
[M-H]- 370.03670 193.2
[M+NH4]+ 389.07780 197.6
[M+K]+ 410.00714 186.6
[M+H-H2O]+ 354.04124 182.7
[M+HCOO]- 416.04218 195.6
[M+CH3COO]- 430.05783 206.3
[M+Na-2H]- 392.01865 186.9
[M]+ 371.04343 189.2
[M]- 371.04453 189.2
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.