CID 302310

Nsc186221

Structural Information

Molecular Formula
C21H23N3O3
SMILES
CC1(CC2C(C(NC3=CC=CC=C3N2)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)C1)C
InChI
InChI=1S/C21H23N3O3/c1-21(2)11-17-19(18(25)12-21)20(13-6-5-7-14(10-13)24(26)27)23-16-9-4-3-8-15(16)22-17/h3-10,17,19-20,22-23H,11-12H2,1-2H3
InChIKey
FFDVJTDNVGIUNO-UHFFFAOYSA-N
Compound name
9,9-dimethyl-6-(3-nitrophenyl)-6,6a,8,10,10a,11-hexahydro-5H-benzo[b][1,4]benzodiazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.17395 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.18123 190.2
[M+Na]+ 388.16317 194.5
[M-H]- 364.16667 194.1
[M+NH4]+ 383.20777 200.8
[M+K]+ 404.13711 188.2
[M+H-H2O]+ 348.17121 185.2
[M+HCOO]- 410.17215 201.3
[M+CH3COO]- 424.18780 208.5
[M+Na-2H]- 386.14862 194.5
[M]+ 365.17340 180.1
[M]- 365.17450 180.1
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.