CID 2375050

3-amino-1-butyl-3-methylthiourea

Structural Information

Molecular Formula

C₆H₁₅N₃S

SMILES

CCCCNC(=S)N(C)N

InChI

InChI=1S/C6H15N3S/c1-3-4-5-8-6(10)9(2)7/h3-5,7H2,1-2H3,(H,8,10)

InChIKey

UCHWVZFMSFKPTL-UHFFFAOYSA-N

Compound name

1-amino-3-butyl-1-methylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 161.09866 Da
Monoisotopic Mass: 0.7
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]+	162.10594	136.5
[M+Na]+	184.08788	141.3
[M-H]-	160.09138	137.5
[M+NH4]+	179.13248	157.2
[M+K]+	200.06182	140.5
[M+H-H2O]+	144.09592	130.0
[M+HCOO]-	206.09686	156.4
[M+CH3COO]-	220.11251	187.0
[M+Na-2H]-	182.07333	137.8
[M]+	161.09811	135.9
[M]-	161.09921	135.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.