CID 3053033

As-triazine, 5-phenyl-3-propoxy-

Structural Information

Molecular Formula

C₁₂H₁₃N₃O

SMILES

CCCOC1=NC(=CN=N1)C2=CC=CC=C2

InChI

InChI=1S/C12H13N3O/c1-2-8-16-12-14-11(9-13-15-12)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3

InChIKey

UJVYSGDXMLQGJC-UHFFFAOYSA-N

Compound name

5-phenyl-3-propoxy-1,2,4-triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 215.10587 Da
Monoisotopic Mass: 2.1
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]+	216.11315	147.9
[M+Na]+	238.09509	156.3
[M-H]-	214.09859	150.3
[M+NH4]+	233.13969	162.1
[M+K]+	254.06903	152.6
[M+H-H2O]+	198.10313	138.0
[M+HCOO]-	260.10407	169.0
[M+CH3COO]-	274.11972	187.4
[M+Na-2H]-	236.08054	156.4
[M]+	215.10532	149.4
[M]-	215.10642	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe