CID 484689

1-(6,7,8,9-tetrahydro-5h-1,2,4-triazolo[1,5-a]azepin-2-yl)methylthymine

Structural Information

Molecular Formula

C₁₄H₁₉N₅O₂

SMILES

CC1=CN(C(=O)NC1=O)CC2=NN3CCCCCCC3=N2

InChI

InChI=1S/C14H19N5O2/c1-10-8-18(14(21)16-13(10)20)9-11-15-12-6-4-2-3-5-7-19(12)17-11/h8H,2-7,9H2,1H3,(H,16,20,21)

InChIKey

BYOQKNMBHHRHCN-UHFFFAOYSA-N

Compound name

1-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,5-a]azocin-2-ylmethyl)-5-methylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 289.15387 Da
Monoisotopic Mass: 0.8
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]+	290.161146	166.5
[M+Na]+	312.143088	172.3
[M-H]-	288.146594	166.8
[M+NH4]+	307.187693	171.5
[M+K]+	328.117028	170.6
[M+H-H2O]+	272.151130	160.7
[M+HCOO]-	334.152071	172.6
[M+CH3COO]-	348.167721	169.9
[M+Na-2H]-	310.128536	165.0
[M]+	289.15332142	165.4
[M]-	289.15441858	165.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.