CID 2854882

2-acetyl-8-methoxy-3-phenyl-3,3a,4,5-tetrahydro-2h-benzo[g]indazole

Structural Information

Molecular Formula
C20H20N2O2
SMILES
CC(=O)N1C(C2CCC3=C(C2=N1)C=C(C=C3)OC)C4=CC=CC=C4
InChI
InChI=1S/C20H20N2O2/c1-13(23)22-20(15-6-4-3-5-7-15)17-11-9-14-8-10-16(24-2)12-18(14)19(17)21-22/h3-8,10,12,17,20H,9,11H2,1-2H3
InChIKey
BACDCFIUEPUECQ-UHFFFAOYSA-N
Compound name
1-(8-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.15247 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.15975 177.4
[M+Na]+ 343.14169 185.4
[M-H]- 319.14519 183.1
[M+NH4]+ 338.18629 192.7
[M+K]+ 359.11563 179.9
[M+H-H2O]+ 303.14973 167.9
[M+HCOO]- 365.15067 193.9
[M+CH3COO]- 379.16632 187.8
[M+Na-2H]- 341.12714 179.1
[M]+ 320.15192 177.8
[M]- 320.15302 177.8
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.