CID 14060

Guanoctine

Structural Information

Molecular Formula

C₉H₂₁N₃

SMILES

CC(C)(C)CC(C)(C)N=C(N)N

InChI

InChI=1S/C9H21N3/c1-8(2,3)6-9(4,5)12-7(10)11/h6H2,1-5H3,(H4,10,11,12)

InChIKey

BCPFWSWROVXGQA-UHFFFAOYSA-N

Compound name

2-(2,4,4-trimethylpentan-2-yl)guanidine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1410
Patents: 171.17355 Da
Monoisotopic Mass: 1.4
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]+	172.180826	142.8
[M+Na]+	194.162768	147.8
[M-H]-	170.166274	143.6
[M+NH4]+	189.207373	162.9
[M+K]+	210.136708	147.7
[M+H-H2O]+	154.170810	137.9
[M+HCOO]-	216.171751	165.0
[M+CH3COO]-	230.187401	191.5
[M+Na-2H]-	192.148216	147.4
[M]+	171.17300142	140.1
[M]-	171.17409858	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe