CID 3079094

Brn 4584009

Structural Information

Molecular Formula
C24H19ClN2O2
SMILES
COC1=CC=C(C=C1)C2=C3CCOC4=C(C3=NN2C5=CC=CC=C5)C=CC(=C4)Cl
InChI
InChI=1S/C24H19ClN2O2/c1-28-19-10-7-16(8-11-19)24-21-13-14-29-22-15-17(25)9-12-20(22)23(21)26-27(24)18-5-3-2-4-6-18/h2-12,15H,13-14H2,1H3
InChIKey
GRYJAYWVCKHDKF-UHFFFAOYSA-N
Compound name
8-chloro-3-(4-methoxyphenyl)-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

402.1135 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.120776 198.7
[M+Na]+ 425.102718 209.2
[M-H]- 401.106224 209.3
[M+NH4]+ 420.147323 209.7
[M+K]+ 441.076658 206.1
[M+H-H2O]+ 385.110760 188.9
[M+HCOO]- 447.111701 211.7
[M+CH3COO]- 461.127351 208.5
[M+Na-2H]- 423.088166 200.9
[M]+ 402.11295142 200.6
[M]- 402.11404858 200.6
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.