CID 3087620

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

Structural Information

Molecular Formula
C19H15N3O4
SMILES
CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=CC3=C1OC4=C(C3=O)C=C(C=C4)C
InChI
InChI=1S/C19H15N3O4/c1-3-21-16-6-5-12(22(24)25)9-15(16)20-10-14-18(23)13-8-11(2)4-7-17(13)26-19(14)21/h4-10H,3H2,1-2H3
InChIKey
AQKOBKHVWAZXEE-UHFFFAOYSA-N
Compound name
6-ethyl-2-methyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.10626 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.11354 182.4
[M+Na]+ 372.09548 191.9
[M-H]- 348.09898 189.2
[M+NH4]+ 367.14008 193.6
[M+K]+ 388.06942 188.6
[M+H-H2O]+ 332.10352 178.0
[M+HCOO]- 394.10446 200.0
[M+CH3COO]- 408.12011 212.1
[M+Na-2H]- 370.08093 191.6
[M]+ 349.10571 183.4
[M]- 349.10681 183.4
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.