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: 423
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	143.4
[M+Na]+	194.16277	147.3
[M-H]-	170.16627	143.4
[M+NH4]+	189.20737	163.1
[M+K]+	210.13671	146.3
[M+H-H2O]+	154.17081	136.9
[M+HCOO]-	216.17175	168.6
[M+CH3COO]-	230.18740	191.5
[M+Na-2H]-	192.14822	146.6
[M]+	171.17300	141.8
[M]-	171.17410	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe