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 198.4
[M+Na]+ 403.17809 207.6
[M-H]- 379.18159 209.5
[M+NH4]+ 398.22269 209.7
[M+K]+ 419.15203 204.5
[M+H-H2O]+ 363.18613 189.1
[M+HCOO]- 425.18707 214.8
[M+CH3COO]- 439.20272 208.2
[M+Na-2H]- 401.16354 199.1
[M]+ 380.18832 197.8
[M]- 380.18942 197.8
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.