CID 30622

1-octylguanidine hemisulfate 97

Structural Information

Molecular Formula

C₉H₂₁N₃

SMILES

CCCCCCCCN=C(N)N

InChI

InChI=1S/C9H21N3/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3,(H4,10,11,12)

InChIKey

XPYXSZDENRDLKD-UHFFFAOYSA-N

Compound name

2-octylguanidine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 19
References: 392
Patents: 171.17355 Da
Monoisotopic Mass: 2.1
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]+	172.18083	142.5
[M+Na]+	194.16277	149.2
[M+NH4]+	189.20737	149.4
[M+K]+	210.13671	143.7
[M-H]-	170.16627	143.4
[M+Na-2H]-	192.14822	145.0
[M]+	171.17300	143.2
[M]-	171.17410	143.2

Literature stripe

literature stripe

Patent stripe

patents stripe