CID 44195

62903-64-4

Structural Information

Molecular Formula
C12H13N3O4
SMILES
CCOC1=NCC(=O)N(C2=C1C=C(C=C2)[N+](=O)[O-])C
InChI
InChI=1S/C12H13N3O4/c1-3-19-12-9-6-8(15(17)18)4-5-10(9)14(2)11(16)7-13-12/h4-6H,3,7H2,1-2H3
InChIKey
JLKXQSZBUMAJNW-UHFFFAOYSA-N
Compound name
5-ethoxy-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

263.0906 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.097876 155.8
[M+Na]+ 286.079818 163.2
[M-H]- 262.083324 159.8
[M+NH4]+ 281.124423 169.7
[M+K]+ 302.053758 162.0
[M+H-H2O]+ 246.087860 152.4
[M+HCOO]- 308.088801 176.2
[M+CH3COO]- 322.104451 193.2
[M+Na-2H]- 284.065266 163.1
[M]+ 263.09005142 154.3
[M]- 263.09114858 154.3
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.