CID 3079905

N-(2,3,4,4a,5,6-hexahydro-4a-(hydroxymethyl)-3-oxobenzo(h)cinnolin-9-yl)acetamide

Structural Information

Molecular Formula

C₁₅H₁₇N₃O₃

SMILES

CC(=O)NC1=CC2=C(CCC3(C2=NNC(=O)C3)CO)C=C1

InChI

InChI=1S/C15H17N3O3/c1-9(20)16-11-3-2-10-4-5-15(8-19)7-13(21)17-18-14(15)12(10)6-11/h2-3,6,19H,4-5,7-8H2,1H3,(H,16,20)(H,17,21)

InChIKey

ACSBWYVQGYFRAY-UHFFFAOYSA-N

Compound name

N-[4a-(hydroxymethyl)-3-oxo-2,4,5,6-tetrahydrobenzo[h]cinnolin-9-yl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 287.12698 Da
Monoisotopic Mass: -0.3
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]+	288.134256	165.2
[M+Na]+	310.116198	171.9
[M-H]-	286.119704	164.7
[M+NH4]+	305.160803	180.4
[M+K]+	326.090138	167.0
[M+H-H2O]+	270.124240	157.4
[M+HCOO]-	332.125181	178.3
[M+CH3COO]-	346.140831	199.3
[M+Na-2H]-	308.101646	171.3
[M]+	287.12643142	161.0
[M]-	287.12752858	161.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.