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]+ 403.12078 198.7
[M+Na]+ 425.10272 209.2
[M-H]- 401.10622 209.3
[M+NH4]+ 420.14732 209.7
[M+K]+ 441.07666 206.1
[M+H-H2O]+ 385.11076 188.9
[M+HCOO]- 447.11170 211.7
[M+CH3COO]- 461.12735 208.5
[M+Na-2H]- 423.08817 200.9
[M]+ 402.11295 200.6
[M]- 402.11405 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.