CID 214812

Py-77

Structural Information

Molecular Formula

C₁₁H₁₂N₆

SMILES

CC1=C(C(=NC(=N1)N)N)N=NC2=CC=CC=C2

InChI

InChI=1S/C11H12N6/c1-7-9(10(12)15-11(13)14-7)17-16-8-5-3-2-4-6-8/h2-6H,1H3,(H4,12,13,14,15)

InChIKey

GSMJVAYVGSFGJE-UHFFFAOYSA-N

Compound name

6-methyl-5-phenyldiazenylpyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 228.11235 Da
Monoisotopic Mass: 1.7
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]+	229.11963	150.1
[M+Na]+	251.10157	158.9
[M-H]-	227.10507	156.9
[M+NH4]+	246.14617	165.5
[M+K]+	267.07551	155.5
[M+H-H2O]+	211.10961	140.3
[M+HCOO]-	273.11055	179.0
[M+CH3COO]-	287.12620	204.2
[M+Na-2H]-	249.08702	158.5
[M]+	228.11180	148.6
[M]-	228.11290	148.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe