CID 2833416

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

Structural Information

Molecular Formula
C20H19N3O4
SMILES
CC(=O)N1C(C2CCC3=C(C2=N1)C=C(C=C3)OC)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C20H19N3O4/c1-12(24)22-20(14-4-3-5-15(10-14)23(25)26)17-9-7-13-6-8-16(27-2)11-18(13)19(17)21-22/h3-6,8,10-11,17,20H,7,9H2,1-2H3
InChIKey
FUZRCFJOLNKOIQ-UHFFFAOYSA-N
Compound name
1-[8-methoxy-3-(3-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

365.13754 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.144816 185.6
[M+Na]+ 388.126758 191.6
[M-H]- 364.130264 191.5
[M+NH4]+ 383.171363 197.8
[M+K]+ 404.100698 183.0
[M+H-H2O]+ 348.134800 180.5
[M+HCOO]- 410.135741 202.7
[M+CH3COO]- 424.151391 212.1
[M+Na-2H]- 386.112206 189.2
[M]+ 365.13699142 184.8
[M]- 365.13808858 184.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.