CID 409364

79574-98-4

Structural Information

Molecular Formula

C₈H₁₁N₃

SMILES

CC1=CC=C(C=C1)N=C(N)N

InChI

InChI=1S/C8H11N3/c1-6-2-4-7(5-3-6)11-8(9)10/h2-5H,1H3,(H4,9,10,11)

InChIKey

PKQYVFHRKFDVCH-UHFFFAOYSA-N

Compound name

2-(4-methylphenyl)guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 749
Patents: 149.09529 Da
Monoisotopic Mass: 0.8
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]+	150.10257	130.9
[M+Na]+	172.08451	137.7
[M-H]-	148.08801	135.3
[M+NH4]+	167.12911	151.5
[M+K]+	188.05845	136.0
[M+H-H2O]+	132.09255	124.4
[M+HCOO]-	194.09349	158.3
[M+CH3COO]-	208.10914	184.8
[M+Na-2H]-	170.06996	136.9
[M]+	149.09474	127.0
[M]-	149.09584	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe