CID 20894

1-tert-butylbiguanide monohydrochloride

Structural Information

Molecular Formula

C₆H₁₅N₅

SMILES

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

InChI

InChI=1S/C6H15N5/c1-6(2,3)11-5(9)10-4(7)8/h1-3H3,(H6,7,8,9,10,11)

InChIKey

ABXRXKAWSZNOSP-UHFFFAOYSA-N

Compound name

2-tert-butyl-1-(diaminomethylidene)guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 157.13275 Da
Monoisotopic Mass: -0.9
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]+	158.14003	136.2
[M+Na]+	180.12197	140.8
[M-H]-	156.12547	138.1
[M+NH4]+	175.16657	156.2
[M+K]+	196.09591	141.7
[M+H-H2O]+	140.13001	129.8
[M+HCOO]-	202.13095	162.8
[M+CH3COO]-	216.14660	193.0
[M+Na-2H]-	178.10742	140.1
[M]+	157.13220	130.5
[M]-	157.13330	130.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe