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]+ 366.14482 185.6
[M+Na]+ 388.12676 191.6
[M-H]- 364.13026 191.5
[M+NH4]+ 383.17136 197.8
[M+K]+ 404.10070 183.0
[M+H-H2O]+ 348.13480 180.5
[M+HCOO]- 410.13574 202.7
[M+CH3COO]- 424.15139 212.1
[M+Na-2H]- 386.11221 189.2
[M]+ 365.13699 184.8
[M]- 365.13809 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.