CID 452697

3'-(2-me-4-no2imidazol-1-yl)-a-dt

Structural Information

Molecular Formula
C14H17N5O6
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H]([C@H](O2)CO)N3C=C(N=C3C)[N+](=O)[O-]
InChI
InChI=1S/C14H17N5O6/c1-7-4-18(14(22)16-13(7)21)12-3-9(10(6-20)25-12)17-5-11(19(23)24)15-8(17)2/h4-5,9-10,12,20H,3,6H2,1-2H3,(H,16,21,22)/t9-,10+,12-/m0/s1
InChIKey
BTVNUDPMZXRMHQ-UMNHJUIQSA-N
Compound name
1-[(2S,4S,5S)-5-(hydroxymethyl)-4-(2-methyl-4-nitroimidazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.1179 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.12518 177.9
[M+Na]+ 374.10712 186.1
[M-H]- 350.11062 182.8
[M+NH4]+ 369.15172 185.6
[M+K]+ 390.08106 178.6
[M+H-H2O]+ 334.11516 173.6
[M+HCOO]- 396.11610 194.8
[M+CH3COO]- 410.13175 202.1
[M+Na-2H]- 372.09257 178.9
[M]+ 351.11735 177.1
[M]- 351.11845 177.1
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.