CID 3690223

1-methyl-3-propyl-2-thiourea

Structural Information

Molecular Formula

C₅H₁₂N₂S

SMILES

CCCNC(=S)NC

InChI

InChI=1S/C5H12N2S/c1-3-4-7-5(8)6-2/h3-4H2,1-2H3,(H2,6,7,8)

InChIKey

PRNKCKMGXDOUGR-UHFFFAOYSA-N

Compound name

1-methyl-3-propylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 132.07211 Da
Monoisotopic Mass: 0.9
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]+	133.07939	127.7
[M+Na]+	155.06133	133.8
[M-H]-	131.06483	128.2
[M+NH4]+	150.10593	149.7
[M+K]+	171.03527	132.3
[M+H-H2O]+	115.06937	122.3
[M+HCOO]-	177.07031	147.2
[M+CH3COO]-	191.08596	176.2
[M+Na-2H]-	153.04678	131.0
[M]+	132.07156	127.4
[M]-	132.07266	127.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe