CID 3079083

Brn 4573505

Structural Information

Molecular Formula
C24H19ClN2O
SMILES
CC1=CC2=C(C=C1)OCCC3=C(N(N=C32)C4=CC=CC=C4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C24H19ClN2O/c1-16-7-12-22-21(15-16)23-20(13-14-28-22)24(17-8-10-18(25)11-9-17)27(26-23)19-5-3-2-4-6-19/h2-12,15H,13-14H2,1H3
InChIKey
BPWVZAJPJOWBEF-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-9-methyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.1186 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.12588 197.8
[M+Na]+ 409.10782 214.9
[M+NH4]+ 404.15242 206.8
[M+K]+ 425.08176 206.7
[M-H]- 385.11132 206.0
[M+Na-2H]- 407.09327 206.2
[M]+ 386.11805 203.4
[M]- 386.11915 203.4
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.