CID 16226736

3-amino-1-(butan-2-yl)-3-methylthiourea

Structural Information

Molecular Formula

C₆H₁₅N₃S

SMILES

CCC(C)NC(=S)N(C)N

InChI

InChI=1S/C6H15N3S/c1-4-5(2)8-6(10)9(3)7/h5H,4,7H2,1-3H3,(H,8,10)

InChIKey

HZYGHGBVWWXVPK-UHFFFAOYSA-N

Compound name

1-amino-3-butan-2-yl-1-methylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
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	137.4
[M+Na]+	184.08788	141.9
[M-H]-	160.09138	138.5
[M+NH4]+	179.13248	158.0
[M+K]+	200.06182	141.6
[M+H-H2O]+	144.09592	130.9
[M+HCOO]-	206.09686	156.2
[M+CH3COO]-	220.11251	187.9
[M+Na-2H]-	182.07333	137.5
[M]+	161.09811	136.1
[M]-	161.09921	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe