CID 3050745

Brn 0819752

Structural Information

Molecular Formula
C8H13N5O4
SMILES
CC(C)(C1=CN=C(N1C)[N+](=O)[O-])OC(=O)NN
InChI
InChI=1S/C8H13N5O4/c1-8(2,17-7(14)11-9)5-4-10-6(12(5)3)13(15)16/h4H,9H2,1-3H3,(H,11,14)
InChIKey
HAUAUBDMIPKBFI-UHFFFAOYSA-N
Compound name
2-(3-methyl-2-nitroimidazol-4-yl)propan-2-yl N-aminocarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

243.09676 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.10404 148.8
[M+Na]+ 266.08598 155.4
[M-H]- 242.08948 150.5
[M+NH4]+ 261.13058 163.9
[M+K]+ 282.05992 151.0
[M+H-H2O]+ 226.09402 146.2
[M+HCOO]- 288.09496 172.5
[M+CH3COO]- 302.11061 189.1
[M+Na-2H]- 264.07143 156.3
[M]+ 243.09621 147.4
[M]- 243.09731 147.4
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

No patent data available for this compound.