CID 3045527

1-methyl-5-(5-methyl-isoxazol-3-yl)biguanide

Structural Information

Molecular Formula

C₇H₁₂N₆O

SMILES

CC1=CC(=NO1)N=C(N)N(C)C(=N)N

InChI

InChI=1S/C7H12N6O/c1-4-3-5(12-14-4)11-7(10)13(2)6(8)9/h3H,1-2H3,(H3,8,9)(H2,10,11,12)

InChIKey

LKPRNKQZEGWYQW-UHFFFAOYSA-N

Compound name

1-carbamimidoyl-1-methyl-2-(5-methyl-1,2-oxazol-3-yl)guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 196.10725 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]+	197.114526	145.5
[M+Na]+	219.096468	150.9
[M-H]-	195.099974	150.9
[M+NH4]+	214.141073	163.0
[M+K]+	235.070408	152.4
[M+H-H2O]+	179.104510	136.7
[M+HCOO]-	241.105451	173.4
[M+CH3COO]-	255.121101	199.4
[M+Na-2H]-	217.081916	149.3
[M]+	196.10670142	142.5
[M]-	196.10779858	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe