CID 3050746

Imidazole-5-methanol, 2-nitro-alpha,alpha,1-trimethyl-, 5-carbamate

Structural Information

Molecular Formula
C8H12N4O4
SMILES
CC(C)(C1=CN=C(N1C)[N+](=O)[O-])OC(=O)N
InChI
InChI=1S/C8H12N4O4/c1-8(2,16-6(9)13)5-4-10-7(11(5)3)12(14)15/h4H,1-3H3,(H2,9,13)
InChIKey
YEOINLJRAMOZNV-UHFFFAOYSA-N
Compound name
2-(3-methyl-2-nitroimidazol-4-yl)propan-2-yl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

228.08586 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.09314 146.3
[M+Na]+ 251.07508 153.8
[M-H]- 227.07858 147.9
[M+NH4]+ 246.11968 162.4
[M+K]+ 267.04902 149.4
[M+H-H2O]+ 211.08312 144.2
[M+HCOO]- 273.08406 169.0
[M+CH3COO]- 287.09971 184.7
[M+Na-2H]- 249.06053 153.0
[M]+ 228.08531 145.8
[M]- 228.08641 145.8
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.