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 157.8
[M+Na]+ 286.07982 169.3
[M+NH4]+ 281.12442 163.5
[M+K]+ 302.05376 167.6
[M-H]- 262.08332 159.3
[M+Na-2H]- 284.06527 161.8
[M]+ 263.09005 159.6
[M]- 263.09115 159.6
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.