CID 89628

As-triazine, 1,4,5,6-tetrahydro-3-phenethyl-

Structural Information

Molecular Formula

C₁₁H₁₅N₃

SMILES

C1CN=C(NN1)CCC2=CC=CC=C2

InChI

InChI=1S/C11H15N3/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-14-11/h1-5,13H,6-9H2,(H,12,14)

InChIKey

INIBGFCGSJWQJE-UHFFFAOYSA-N

Compound name

3-(2-phenylethyl)-1,2,5,6-tetrahydro-1,2,4-triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 189.1266 Da
Monoisotopic Mass: 0.9
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]+	190.133876	143.9
[M+Na]+	212.115818	149.0
[M-H]-	188.119324	142.6
[M+NH4]+	207.160423	157.4
[M+K]+	228.089758	143.7
[M+H-H2O]+	172.123860	134.8
[M+HCOO]-	234.124801	159.3
[M+CH3COO]-	248.140451	153.6
[M+Na-2H]-	210.101266	150.8
[M]+	189.12605142	136.8
[M]-	189.12714858	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe