CID 452702

3'-(4-no2imidazol)-b-5-clddu

Structural Information

Molecular Formula
C12H12ClN5O6
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Cl)CO)N3C=C(N=C3)[N+](=O)[O-]
InChI
InChI=1S/C12H12ClN5O6/c13-6-2-17(12(21)15-11(6)20)10-1-7(8(4-19)24-10)16-3-9(14-5-16)18(22)23/h2-3,5,7-8,10,19H,1,4H2,(H,15,20,21)/t7-,8+,10+/m0/s1
InChIKey
MOPJAMVVBHXJQG-QXFUBDJGSA-N
Compound name
5-chloro-1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(4-nitroimidazol-1-yl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.0476 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.05488 175.7
[M+Na]+ 380.03682 184.0
[M-H]- 356.04032 180.1
[M+NH4]+ 375.08142 183.6
[M+K]+ 396.01076 176.0
[M+H-H2O]+ 340.04486 171.5
[M+HCOO]- 402.04580 188.5
[M+CH3COO]- 416.06145 198.5
[M+Na-2H]- 378.02227 177.6
[M]+ 357.04705 175.6
[M]- 357.04815 175.6
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.