CID 53874253

Methyl 6-nitro-2-oxo-2,3-dihydro-1h-1,3-benzodiazole-5-carboxylate

Structural Information

Molecular Formula
C9H7N3O5
SMILES
COC(=O)C1=CC2=C(C=C1[N+](=O)[O-])NC(=O)N2
InChI
InChI=1S/C9H7N3O5/c1-17-8(13)4-2-5-6(11-9(14)10-5)3-7(4)12(15)16/h2-3H,1H3,(H2,10,11,14)
InChIKey
HFGWDAJRQPDESB-UHFFFAOYSA-N
Compound name
methyl 6-nitro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

237.03857 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.045846 143.7
[M+Na]+ 260.027788 153.4
[M-H]- 236.031294 144.6
[M+NH4]+ 255.072393 159.6
[M+K]+ 276.001728 146.0
[M+H-H2O]+ 220.035830 141.8
[M+HCOO]- 282.036771 165.7
[M+CH3COO]- 296.052421 177.9
[M+Na-2H]- 258.013236 151.6
[M]+ 237.03802142 143.7
[M]- 237.03911858 143.7
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

patents stripe