CID 39438

Benzylaminoguanidine

Structural Information

Molecular Formula

C₈H₁₂N₄

SMILES

C1=CC=C(C=C1)CNN=C(N)N

InChI

InChI=1S/C8H12N4/c9-8(10)12-11-6-7-4-2-1-3-5-7/h1-5,11H,6H2,(H4,9,10,12)

InChIKey

UFJCEIJCOUJELZ-UHFFFAOYSA-N

Compound name

2-(benzylamino)guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 103
Patents: 164.1062 Da
Monoisotopic Mass: 0.7
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]+	165.11348	133.2
[M+Na]+	187.09542	138.1
[M-H]-	163.09892	137.1
[M+NH4]+	182.14002	152.4
[M+K]+	203.06936	136.5
[M+H-H2O]+	147.10346	125.9
[M+HCOO]-	209.10440	161.6
[M+CH3COO]-	223.12005	188.9
[M+Na-2H]-	185.08087	140.3
[M]+	164.10565	128.2
[M]-	164.10675	128.2

Literature stripe

literature stripe

Patent stripe

patents stripe