CID 3079090

Brn 4547003

Structural Information

Molecular Formula
C20H20N2O2
SMILES
CC1=CC2=C(C=C1C)OCCC3=C2NN=C3C4=CC=C(C=C4)OC
InChI
InChI=1S/C20H20N2O2/c1-12-10-17-18(11-13(12)2)24-9-8-16-19(21-22-20(16)17)14-4-6-15(23-3)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H,21,22)
InChIKey
IGTUJRBXLYZCRQ-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[5,4-c]pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.15247 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.15975 177.3
[M+Na]+ 343.14169 186.3
[M-H]- 319.14519 184.5
[M+NH4]+ 338.18629 190.6
[M+K]+ 359.11563 184.8
[M+H-H2O]+ 303.14973 169.6
[M+HCOO]- 365.15067 193.5
[M+CH3COO]- 379.16632 187.9
[M+Na-2H]- 341.12714 180.1
[M]+ 320.15192 176.8
[M]- 320.15302 176.8
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.