CID 3053037

Brn 0658101

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₃

SMILES

COC1=C(C=C(C=C1)C2=CN=NC(=N2)OC)OC

InChI

InChI=1S/C12H13N3O3/c1-16-10-5-4-8(6-11(10)17-2)9-7-13-15-12(14-9)18-3/h4-7H,1-3H3

InChIKey

WBFFJDMOZXSWFZ-UHFFFAOYSA-N

Compound name

5-(3,4-dimethoxyphenyl)-3-methoxy-1,2,4-triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 247.09569 Da
Monoisotopic Mass: 1.1
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]+	248.10297	154.4
[M+Na]+	270.08491	164.4
[M-H]-	246.08841	157.7
[M+NH4]+	265.12951	167.8
[M+K]+	286.05885	161.9
[M+H-H2O]+	230.09295	144.6
[M+HCOO]-	292.09389	175.9
[M+CH3COO]-	306.10954	193.8
[M+Na-2H]-	268.07036	161.4
[M]+	247.09514	159.6
[M]-	247.09624	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe