CID 20199

4219-01-6

Structural Information

Molecular Formula
C20H22N4O3
SMILES
CN(C)CCCN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3
InChI
InChI=1S/C20H22N4O3/c1-22(2)11-6-12-23-18-10-9-16(24(26)27)13-17(18)20(21-14-19(23)25)15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12,14H2,1-2H3
InChIKey
GEFQEJNPVKRNSC-UHFFFAOYSA-N
Compound name
1-[3-(dimethylamino)propyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

366.1692 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.17648 190.0
[M+Na]+ 389.15842 202.0
[M+NH4]+ 384.20302 195.8
[M+K]+ 405.13236 198.2
[M-H]- 365.16192 194.8
[M+Na-2H]- 387.14387 195.9
[M]+ 366.16865 192.9
[M]- 366.16975 192.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe