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]+ 383.175396 196.3
[M+Na]+ 405.157338 204.9
[M-H]- 381.160844 207.3
[M+NH4]+ 400.201943 207.2
[M+K]+ 421.131278 202.8
[M+H-H2O]+ 365.165380 187.0
[M+HCOO]- 427.166321 213.3
[M+CH3COO]- 441.181971 206.1
[M+Na-2H]- 403.142786 198.4
[M]+ 382.16757142 196.3
[M]- 382.16866858 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.