CID 16644

2211-57-6

Structural Information

Molecular Formula

C₈H₁₁N₃

SMILES

C1=CC=C(C=C1)CN=C(N)N

InChI

InChI=1S/C8H11N3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,9,10,11)

InChIKey

ABSNGNUGFQIDDO-UHFFFAOYSA-N

Compound name

2-benzylguanidine

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 38
References: 1971
Patents: 149.09529 Da
Monoisotopic Mass: 0.3
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]+	150.102566	130.6
[M+Na]+	172.084508	136.4
[M-H]-	148.088014	134.6
[M+NH4]+	167.129113	150.9
[M+K]+	188.058448	134.7
[M+H-H2O]+	132.092550	123.8
[M+HCOO]-	194.093491	158.0
[M+CH3COO]-	208.109141	183.6
[M+Na-2H]-	170.069956	137.3
[M]+	149.09474142	126.3
[M]-	149.09583858	126.3

Literature stripe

literature stripe

Patent stripe

patents stripe