CID 20892

1-sec-butylbiguanide monohydrochloride

Structural Information

Molecular Formula

C₆H₁₅N₅

SMILES

CCC(C)N=C(N)N=C(N)N

InChI

InChI=1S/C6H15N5/c1-3-4(2)10-6(9)11-5(7)8/h4H,3H2,1-2H3,(H6,7,8,9,10,11)

InChIKey

ULXMZHFVMWWQJR-UHFFFAOYSA-N

Compound name

2-butan-2-yl-1-(diaminomethylidene)guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 157.13275 Da
Monoisotopic Mass: -0.5
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	137.5
[M+Na]+	180.12197	141.5
[M-H]-	156.12547	139.2
[M+NH4]+	175.16657	157.3
[M+K]+	196.09591	142.4
[M+H-H2O]+	140.13001	130.4
[M+HCOO]-	202.13095	164.7
[M+CH3COO]-	216.14660	194.3
[M+Na-2H]-	178.10742	139.5
[M]+	157.13220	131.8
[M]-	157.13330	131.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe