CID 302306

37587-36-3

Structural Information

Molecular Formula
C21H22N2O
SMILES
CC1(CC2=C(C(NC3=CC=CC=C3N2)C4=CC=CC=C4)C(=O)C1)C
InChI
InChI=1S/C21H22N2O/c1-21(2)12-17-19(18(24)13-21)20(14-8-4-3-5-9-14)23-16-11-7-6-10-15(16)22-17/h3-11,20,22-23H,12-13H2,1-2H3
InChIKey
INEXZJWRARALIA-UHFFFAOYSA-N
Compound name
9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

318.17322 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.18050 180.1
[M+Na]+ 341.16244 186.9
[M-H]- 317.16594 184.1
[M+NH4]+ 336.20704 193.6
[M+K]+ 357.13638 182.6
[M+H-H2O]+ 301.17048 171.3
[M+HCOO]- 363.17142 191.8
[M+CH3COO]- 377.18707 188.4
[M+Na-2H]- 339.14789 183.9
[M]+ 318.17267 172.0
[M]- 318.17377 172.0
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