CID 3079904

N-(2,3,4,4a,5,6-hexahydro-4a-(hydroxymethyl)-3-oxobenzo(h)cinnolin-8-yl)acetamide

Structural Information

Molecular Formula
C15H17N3O3
SMILES
CC(=O)NC1=CC2=C(C=C1)C3=NNC(=O)CC3(CC2)CO
InChI
InChI=1S/C15H17N3O3/c1-9(20)16-11-2-3-12-10(6-11)4-5-15(8-19)7-13(21)17-18-14(12)15/h2-3,6,19H,4-5,7-8H2,1H3,(H,16,20)(H,17,21)
InChIKey
QQSQCRYLPKYKSA-UHFFFAOYSA-N
Compound name
N-[4a-(hydroxymethyl)-3-oxo-2,4,5,6-tetrahydrobenzo[h]cinnolin-8-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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.13426 165.2
[M+Na]+ 310.11620 171.9
[M-H]- 286.11970 164.7
[M+NH4]+ 305.16080 180.4
[M+K]+ 326.09014 167.0
[M+H-H2O]+ 270.12424 157.4
[M+HCOO]- 332.12518 178.3
[M+CH3COO]- 346.14083 199.3
[M+Na-2H]- 308.10165 171.3
[M]+ 287.12643 161.0
[M]- 287.12753 161.0
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.