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]+ 264.09788 155.8
[M+Na]+ 286.07982 163.2
[M-H]- 262.08332 159.8
[M+NH4]+ 281.12442 169.7
[M+K]+ 302.05376 162.0
[M+H-H2O]+ 246.08786 152.4
[M+HCOO]- 308.08880 176.2
[M+CH3COO]- 322.10445 193.2
[M+Na-2H]- 284.06527 163.1
[M]+ 263.09005 154.3
[M]- 263.09115 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.