CID 3009127

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

Structural Information

Molecular Formula
C15H16ClN3O4
SMILES
CC1=NC(=CN1C[C@H]2CO[C@](O2)(C)C3=CC=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C15H16ClN3O4/c1-10-17-14(19(20)21)8-18(10)7-13-9-22-15(2,23-13)11-3-5-12(16)6-4-11/h3-6,8,13H,7,9H2,1-2H3/t13-,15-/m0/s1
InChIKey
DOLNIRGWQZAFRJ-ZFWWWQNUSA-N
Compound name
1-[[(2S,4S)-2-(4-chlorophenyl)-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

337.08295 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.09023 176.7
[M+Na]+ 360.07217 184.5
[M-H]- 336.07567 185.6
[M+NH4]+ 355.11677 190.2
[M+K]+ 376.04611 178.5
[M+H-H2O]+ 320.08021 173.9
[M+HCOO]- 382.08115 192.7
[M+CH3COO]- 396.09680 200.9
[M+Na-2H]- 358.05762 180.3
[M]+ 337.08240 179.5
[M]- 337.08350 179.5
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.