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

15
Patents

237.03857 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.04585 143.7
[M+Na]+ 260.02779 153.4
[M-H]- 236.03129 144.6
[M+NH4]+ 255.07239 159.6
[M+K]+ 276.00173 146.0
[M+H-H2O]+ 220.03583 141.8
[M+HCOO]- 282.03677 165.7
[M+CH3COO]- 296.05242 177.9
[M+Na-2H]- 258.01324 151.6
[M]+ 237.03802 143.7
[M]- 237.03912 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