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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.16115 166.5
[M+Na]+ 312.14309 172.3
[M-H]- 288.14659 166.8
[M+NH4]+ 307.18769 171.5
[M+K]+ 328.11703 170.6
[M+H-H2O]+ 272.15113 160.7
[M+HCOO]- 334.15207 172.6
[M+CH3COO]- 348.16772 169.9
[M+Na-2H]- 310.12854 165.0
[M]+ 289.15332 165.4
[M]- 289.15442 165.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.