CID 302309

Nsc186220

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)11-16-19(18(25)12-21)20(13-7-3-6-10-17(13)24(26)27)23-15-9-5-4-8-14(15)22-16/h3-10,16,19-20,22-23H,11-12H2,1-2H3
InChIKey
ZHDWDPIPLUXLRX-UHFFFAOYSA-N
Compound name
9,9-dimethyl-6-(2-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]+ 366.181226 190.2
[M+Na]+ 388.163168 194.5
[M-H]- 364.166674 194.1
[M+NH4]+ 383.207773 200.8
[M+K]+ 404.137108 188.2
[M+H-H2O]+ 348.171210 185.2
[M+HCOO]- 410.172151 201.3
[M+CH3COO]- 424.187801 208.5
[M+Na-2H]- 386.148616 194.5
[M]+ 365.17340142 180.1
[M]- 365.17449858 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.