CID 3069228

Brn 4573572

Structural Information

Molecular Formula
C17H13N5O3
SMILES
C1=CC=C2C(=C1)C(=O)NC3=C(N2C(=O)CN4C=CN=C4)[N+](=CC=C3)[O-]
InChI
InChI=1S/C17H13N5O3/c23-15(10-20-9-7-18-11-20)22-14-6-2-1-4-12(14)16(24)19-13-5-3-8-21(25)17(13)22/h1-9,11H,10H2,(H,19,24)
InChIKey
DATHZPOIOJADDY-UHFFFAOYSA-N
Compound name
11-(2-imidazol-1-ylacetyl)-1-oxido-5H-pyrido[2,3-b][1,4]benzodiazepin-1-ium-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.10184 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.10912 180.9
[M+Na]+ 358.09106 188.9
[M-H]- 334.09456 182.9
[M+NH4]+ 353.13566 189.1
[M+K]+ 374.06500 181.6
[M+H-H2O]+ 318.09910 173.5
[M+HCOO]- 380.10004 193.5
[M+CH3COO]- 394.11569 198.6
[M+Na-2H]- 356.07651 186.5
[M]+ 335.10129 175.2
[M]- 335.10239 175.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.