CID 302312

82408-04-6

Structural Information

Molecular Formula
C21H21N3O3
SMILES
CC1(CC2=C(C(NC3=CC=CC=C3N2)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)C1)C
InChI
InChI=1S/C21H21N3O3/c1-21(2)11-17-19(18(25)12-21)20(13-7-9-14(10-8-13)24(26)27)23-16-6-4-3-5-15(16)22-17/h3-10,20,22-23H,11-12H2,1-2H3
InChIKey
UGGUUWQHYLAINX-UHFFFAOYSA-N
Compound name
9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

3
Patents

363.1583 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.16558 189.6
[M+Na]+ 386.14752 194.9
[M-H]- 362.15102 193.9
[M+NH4]+ 381.19212 200.4
[M+K]+ 402.12146 188.5
[M+H-H2O]+ 346.15556 184.6
[M+HCOO]- 408.15650 202.1
[M+CH3COO]- 422.17215 208.2
[M+Na-2H]- 384.13297 194.8
[M]+ 363.15775 180.9
[M]- 363.15885 180.9
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