CID 785378

32516-00-0

Structural Information

Molecular Formula

C₁₀H₁₆N₄O₄

SMILES

CC(=O)N1CC2(CN(C1)CN(C2)C(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C10H16N4O4/c1-8(15)12-4-10(14(17)18)3-11(6-12)7-13(5-10)9(2)16/h3-7H2,1-2H3

InChIKey

CFAOURCWQMNISS-UHFFFAOYSA-N

Compound name

1-(7-acetyl-5-nitro-1,3,7-triazabicyclo[3.3.1]nonan-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 256.11716 Da
Monoisotopic Mass: -1.3
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]+	257.124436	154.0
[M+Na]+	279.106378	158.9
[M-H]-	255.109884	152.2
[M+NH4]+	274.150983	169.3
[M+K]+	295.080318	154.2
[M+H-H2O]+	239.114420	151.5
[M+HCOO]-	301.115361	166.7
[M+CH3COO]-	315.131011	188.8
[M+Na-2H]-	277.091826	160.8
[M]+	256.11661142	149.3
[M]-	256.11770858	149.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe