CID 2879339

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

Structural Information

Molecular Formula
C26H23FN2O2
SMILES
COC1=CC=C(C=C1)C2CC3=C(C(NC4=CC=CC=C4N3)C5=CC=C(C=C5)F)C(=O)C2
InChI
InChI=1S/C26H23FN2O2/c1-31-20-12-8-16(9-13-20)18-14-23-25(24(30)15-18)26(17-6-10-19(27)11-7-17)29-22-5-3-2-4-21(22)28-23/h2-13,18,26,28-29H,14-15H2,1H3
InChIKey
CILWCJWWYJOFTR-UHFFFAOYSA-N
Compound name
6-(4-fluorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.17435 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.18163 203.6
[M+Na]+ 437.16357 209.9
[M-H]- 413.16707 209.1
[M+NH4]+ 432.20817 211.1
[M+K]+ 453.13751 205.4
[M+H-H2O]+ 397.17161 192.7
[M+HCOO]- 459.17255 213.8
[M+CH3COO]- 473.18820 210.0
[M+Na-2H]- 435.14902 204.3
[M]+ 414.17380 195.4
[M]- 414.17490 195.4
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.