CID 84998

15580-20-8

Structural Information

Molecular Formula

C₁₃H₂₃N₃O

SMILES

C1CCC(CC1)N=C=NCCN2CCOCC2

InChI

InChI=1S/C13H23N3O/c1-2-4-13(5-3-1)15-12-14-6-7-16-8-10-17-11-9-16/h13H,1-11H2

InChIKey

XNPOFXIBHOVFFH-UHFFFAOYSA-N

Compound name

None

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 61
References: 11013
Patents: 237.18411 Da
Monoisotopic Mass: 2.6
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]+	238.19139	157.3
[M+Na]+	260.17333	157.9
[M-H]-	236.17683	163.2
[M+NH4]+	255.21793	171.9
[M+K]+	276.14727	157.3
[M+H-H2O]+	220.18137	147.5
[M+HCOO]-	282.18231	176.7
[M+CH3COO]-	296.19796	197.9
[M+Na-2H]-	258.15878	162.2
[M]+	237.18356	150.6
[M]-	237.18466	150.6

Literature stripe

literature stripe

Patent stripe

patents stripe