CID 189218

Guanidine, pentabutyl-

Structural Information

Molecular Formula

C₂₁H₄₅N₃

SMILES

CCCCN=C(N(CCCC)CCCC)N(CCCC)CCCC

InChI

InChI=1S/C21H45N3/c1-6-11-16-22-21(23(17-12-7-2)18-13-8-3)24(19-14-9-4)20-15-10-5/h6-20H2,1-5H3

InChIKey

AXQUONJGMAVWJA-UHFFFAOYSA-N

Compound name

1,1,2,3,3-pentabutylguanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 339.36136 Da
Monoisotopic Mass: 6.1
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]+	340.368636	199.9
[M+Na]+	362.350578	199.3
[M-H]-	338.354084	201.7
[M+NH4]+	357.395183	214.8
[M+K]+	378.324518	198.7
[M+H-H2O]+	322.358620	190.8
[M+HCOO]-	384.359561	223.4
[M+CH3COO]-	398.375211	234.5
[M+Na-2H]-	360.336026	197.1
[M]+	339.36081142	207.2
[M]-	339.36190858	207.2

Literature stripe

literature stripe

Patent stripe

patents stripe