CID 3079095

Brn 4581754

Structural Information

Molecular Formula
C26H24N2O2
SMILES
CC1=CC2=C(C=C1C)OCCC3=C(N(N=C32)C4=CC=CC=C4)C5=CC=C(C=C5)OC
InChI
InChI=1S/C26H24N2O2/c1-17-15-23-24(16-18(17)2)30-14-13-22-25(23)27-28(20-7-5-4-6-8-20)26(22)19-9-11-21(29-3)12-10-19/h4-12,15-16H,13-14H2,1-3H3
InChIKey
BYBVBKRVWHCABB-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-8,9-dimethyl-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

396.18378 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.19106 201.5
[M+Na]+ 419.17300 210.5
[M-H]- 395.17650 212.7
[M+NH4]+ 414.21760 212.0
[M+K]+ 435.14694 208.2
[M+H-H2O]+ 379.18104 192.1
[M+HCOO]- 441.18198 218.0
[M+CH3COO]- 455.19763 211.1
[M+Na-2H]- 417.15845 202.3
[M]+ 396.18323 202.1
[M]- 396.18433 202.1
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.