CID 129880602

Refchem:921307

Structural Information

Molecular Formula
C14H13N7O3
SMILES
CCOC(=O)N1C=NC2=C1CC(C3=C2N=CC(=NC3=O)N=[N+]=[N-])C
InChI
InChI=1S/C14H13N7O3/c1-3-24-14(23)21-6-17-11-8(21)4-7(2)10-12(11)16-5-9(19-20-15)18-13(10)22/h5-7H,3-4H2,1-2H3
InChIKey
ALQQJVWYVXAQGC-UHFFFAOYSA-N
Compound name
ethyl 8-azido-5-methyl-6-oxo-4,5-dihydroimidazo[4,5-i][1,4]benzodiazepine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

379
References

11
Patents

327.108 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.11528 177.1
[M+Na]+ 350.09722 186.6
[M-H]- 326.10072 183.1
[M+NH4]+ 345.14182 189.5
[M+K]+ 366.07116 183.0
[M+H-H2O]+ 310.10526 169.9
[M+HCOO]- 372.10620 200.7
[M+CH3COO]- 386.12185 212.0
[M+Na-2H]- 348.08267 186.0
[M]+ 327.10745 177.2
[M]- 327.10855 177.2
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

patents stripe