CID 3079089

Brn 4555874

Structural Information

Molecular Formula
C24H20N2O
SMILES
CC1=CC2=C(C=C1)OCCC3=C(N(N=C32)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C24H20N2O/c1-17-12-13-22-21(16-17)23-20(14-15-27-22)24(18-8-4-2-5-9-18)26(25-23)19-10-6-3-7-11-19/h2-13,16H,14-15H2,1H3
InChIKey
WCGPQIKKDRUNLZ-UHFFFAOYSA-N
Compound name
9-methyl-2,3-diphenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.15756 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.16484 188.1
[M+Na]+ 375.14678 196.6
[M-H]- 351.15028 198.9
[M+NH4]+ 370.19138 200.0
[M+K]+ 391.12072 193.6
[M+H-H2O]+ 335.15482 179.0
[M+HCOO]- 397.15576 205.3
[M+CH3COO]- 411.17141 198.2
[M+Na-2H]- 373.13223 191.4
[M]+ 352.15701 186.2
[M]- 352.15811 186.2
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.