CID 3079087

Brn 4573686

Structural Information

Molecular Formula
C26H24N2O
SMILES
CC1=CC=C(C=C1)C2=C3CCOC4=C(C3=NN2C5=CC=C(C=C5)C)C=C(C=C4)C
InChI
InChI=1S/C26H24N2O/c1-17-4-9-20(10-5-17)26-22-14-15-29-24-13-8-19(3)16-23(24)25(22)27-28(26)21-11-6-18(2)7-12-21/h4-13,16H,14-15H2,1-3H3
InChIKey
RRVYJERJHIYNTN-UHFFFAOYSA-N
Compound name
9-methyl-2,3-bis(4-methylphenyl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.18887 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.19615 200.6
[M+Na]+ 403.17809 216.8
[M+NH4]+ 398.22269 209.0
[M+K]+ 419.15203 209.3
[M-H]- 379.18159 208.7
[M+Na-2H]- 401.16354 208.2
[M]+ 380.18832 205.7
[M]- 380.18942 205.7
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.