CID 453302

133626-91-2

Structural Information

Molecular Formula
C15H13BrN4O3
SMILES
CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N(C(=O)C3=C1N=CC(=C3)Br)C
InChI
InChI=1S/C15H13BrN4O3/c1-3-19-12-5-4-10(20(22)23)7-13(12)18(2)15(21)11-6-9(16)8-17-14(11)19/h4-8H,3H2,1-2H3
InChIKey
IRVVTFSQPQKIJV-UHFFFAOYSA-N
Compound name
3-bromo-11-ethyl-6-methyl-8-nitropyrido[3,2-c][1,5]benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.0171 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.02438 175.5
[M+Na]+ 399.00632 186.9
[M-H]- 375.00982 181.8
[M+NH4]+ 394.05092 188.8
[M+K]+ 414.98026 176.1
[M+H-H2O]+ 359.01436 176.6
[M+HCOO]- 421.01530 191.1
[M+CH3COO]- 435.03095 211.3
[M+Na-2H]- 396.99177 183.6
[M]+ 376.01655 191.9
[M]- 376.01765 191.9
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.