CID 3032901

1-butyl-3-ethylthiourea

Structural Information

Molecular Formula

C₇H₁₆N₂S

SMILES

CCCCNC(=S)NCC

InChI

InChI=1S/C7H16N2S/c1-3-5-6-9-7(10)8-4-2/h3-6H2,1-2H3,(H2,8,9,10)

InChIKey

HZSRFLLZMWDVEV-UHFFFAOYSA-N

Compound name

1-butyl-3-ethylthiourea

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 4
References: 19
Patents: 160.10342 Da
Monoisotopic Mass: 1.9
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]+	161.110696	136.5
[M+Na]+	183.092638	141.7
[M-H]-	159.096144	136.6
[M+NH4]+	178.137243	157.3
[M+K]+	199.066578	139.7
[M+H-H2O]+	143.100680	130.6
[M+HCOO]-	205.101621	155.4
[M+CH3COO]-	219.117271	182.3
[M+Na-2H]-	181.078086	138.8
[M]+	160.10287142	136.9
[M]-	160.10396858	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe