CID 302314

Nsc186225

Structural Information

Molecular Formula
C21H20ClN3O3
SMILES
CC1(CC2=C(C(NC3=C(N2)C=CC(=C3)Cl)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)C1)C
InChI
InChI=1S/C21H20ClN3O3/c1-21(2)10-17-19(18(26)11-21)20(12-4-3-5-14(8-12)25(27)28)24-16-9-13(22)6-7-15(16)23-17/h3-9,20,23-24H,10-11H2,1-2H3
InChIKey
GPUBYNOKVNWERC-UHFFFAOYSA-N
Compound name
3-chloro-9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.11932 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.12660 195.7
[M+Na]+ 420.10854 202.8
[M-H]- 396.11204 199.6
[M+NH4]+ 415.15314 206.3
[M+K]+ 436.08248 195.7
[M+H-H2O]+ 380.11658 190.9
[M+HCOO]- 442.11752 203.9
[M+CH3COO]- 456.13317 212.7
[M+Na-2H]- 418.09399 199.8
[M]+ 397.11877 189.4
[M]- 397.11987 189.4
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.