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]+ 321.159746 177.4
[M+Na]+ 343.141688 185.4
[M-H]- 319.145194 183.1
[M+NH4]+ 338.186293 192.7
[M+K]+ 359.115628 179.9
[M+H-H2O]+ 303.149730 167.9
[M+HCOO]- 365.150671 193.9
[M+CH3COO]- 379.166321 187.8
[M+Na-2H]- 341.127136 179.1
[M]+ 320.15192142 177.8
[M]- 320.15301858 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.