CID 2855240

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

Structural Information

Molecular Formula

C₂₁H₂₂N₂O₂

SMILES

CCC(=O)N1C(C2CCC3=C(C2=N1)C=CC(=C3)OC)C4=CC=CC=C4

InChI

InChI=1S/C21H22N2O2/c1-3-19(24)23-21(14-7-5-4-6-8-14)18-11-9-15-13-16(25-2)10-12-17(15)20(18)22-23/h4-8,10,12-13,18,21H,3,9,11H2,1-2H3

InChIKey

SVDRBGCCJFYNLG-UHFFFAOYSA-N

Compound name

1-(7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 334.16812 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	335.175396	182.1
[M+Na]+	357.157338	189.5
[M-H]-	333.160844	187.5
[M+NH4]+	352.201943	196.7
[M+K]+	373.131278	183.8
[M+H-H2O]+	317.165380	172.3
[M+HCOO]-	379.166321	198.1
[M+CH3COO]-	393.181971	191.9
[M+Na-2H]-	355.142786	183.2
[M]+	334.16757142	182.7
[M]-	334.16866858	182.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.