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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.