CID 3043712

Brn 1043012

Structural Information

Molecular Formula
C25H22N2O2
SMILES
CC1=CC2=C(C=C1)OCCC3=C(N(N=C32)C4=CC=CC=C4)C5=CC=C(C=C5)OC
InChI
InChI=1S/C25H22N2O2/c1-17-8-13-23-22(16-17)24-21(14-15-29-23)25(18-9-11-20(28-2)12-10-18)27(26-24)19-6-4-3-5-7-19/h3-13,16H,14-15H2,1-2H3
InChIKey
MJWDABBBYMCJKM-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-9-methyl-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

382.16812 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.17540 196.3
[M+Na]+ 405.15734 204.9
[M-H]- 381.16084 207.3
[M+NH4]+ 400.20194 207.2
[M+K]+ 421.13128 202.8
[M+H-H2O]+ 365.16538 187.0
[M+HCOO]- 427.16632 213.3
[M+CH3COO]- 441.18197 206.1
[M+Na-2H]- 403.14279 198.4
[M]+ 382.16757 196.3
[M]- 382.16867 196.3
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.