CID 10518

Heptabarbital

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₃

SMILES

CCC1(C(=O)NC(=O)NC1=O)C2=CCCCCC2

InChI

InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)

InChIKey

PAZQYDJGLKSCSI-UHFFFAOYSA-N

Compound name

5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 17
References: 893
Patents: 250.13174 Da
Monoisotopic Mass: 2.0
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]+	251.13902	156.3
[M+Na]+	273.12096	160.2
[M-H]-	249.12446	158.0
[M+NH4]+	268.16556	169.9
[M+K]+	289.09490	160.3
[M+H-H2O]+	233.12900	148.3
[M+HCOO]-	295.12994	168.9
[M+CH3COO]-	309.14559	189.4
[M+Na-2H]-	271.10641	157.7
[M]+	250.13119	146.1
[M]-	250.13229	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe