CID 2885983

11-(4-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1h-dibenzo[b,e][1,4]diazepin-1-one

Structural Information

Molecular Formula
C21H21FN2O
SMILES
CC1(CC2=C(C(NC3=CC=CC=C3N2)C4=CC=C(C=C4)F)C(=O)C1)C
InChI
InChI=1S/C21H21FN2O/c1-21(2)11-17-19(18(25)12-21)20(13-7-9-14(22)10-8-13)24-16-6-4-3-5-15(16)23-17/h3-10,20,23-24H,11-12H2,1-2H3
InChIKey
ZJUIKJDXRMNKLF-UHFFFAOYSA-N
Compound name
6-(4-fluorophenyl)-9,9-dimethyl-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

2
Patents

336.1638 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.17108 181.9
[M+Na]+ 359.15302 189.6
[M-H]- 335.15652 185.0
[M+NH4]+ 354.19762 195.0
[M+K]+ 375.12696 185.2
[M+H-H2O]+ 319.16106 172.4
[M+HCOO]- 381.16200 192.7
[M+CH3COO]- 395.17765 190.1
[M+Na-2H]- 357.13847 184.7
[M]+ 336.16325 173.3
[M]- 336.16435 173.3
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