CID 3087615

(1)benzopyrano(2,3-b)(1,5)benzodiazepin-13(6h)-one, 6-ethyl-9-nitro-

Structural Information

Molecular Formula
C18H13N3O4
SMILES
CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=CC3=C1OC4=CC=CC=C4C3=O
InChI
InChI=1S/C18H13N3O4/c1-2-20-15-8-7-11(21(23)24)9-14(15)19-10-13-17(22)12-5-3-4-6-16(12)25-18(13)20/h3-10H,2H2,1H3
InChIKey
BCSDBZGTFRBPKT-UHFFFAOYSA-N
Compound name
6-ethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.0906 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09788 176.9
[M+Na]+ 358.07982 186.1
[M-H]- 334.08332 183.6
[M+NH4]+ 353.12442 188.4
[M+K]+ 374.05376 182.8
[M+H-H2O]+ 318.08786 172.6
[M+HCOO]- 380.08880 195.0
[M+CH3COO]- 394.10445 208.1
[M+Na-2H]- 356.06527 187.4
[M]+ 335.09005 177.3
[M]- 335.09115 177.3
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.