CID 3079092

Brn 4561233

Structural Information

Molecular Formula
C25H22N2O
SMILES
CC1=CC2=C(C=C1C)OCCC3=C(N(N=C32)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C25H22N2O/c1-17-15-22-23(16-18(17)2)28-14-13-21-24(22)26-27(20-11-7-4-8-12-20)25(21)19-9-5-3-6-10-19/h3-12,15-16H,13-14H2,1-2H3
InChIKey
FYIGYBWLWKQJDB-UHFFFAOYSA-N
Compound name
8,9-dimethyl-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

366.17322 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.18050 193.3
[M+Na]+ 389.16244 202.2
[M-H]- 365.16594 204.2
[M+NH4]+ 384.20704 204.9
[M+K]+ 405.13638 199.1
[M+H-H2O]+ 349.17048 184.1
[M+HCOO]- 411.17142 210.1
[M+CH3COO]- 425.18707 203.2
[M+Na-2H]- 387.14789 195.3
[M]+ 366.17267 192.0
[M]- 366.17377 192.0
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.