CID 3034261

15361-86-1

Structural Information

Molecular Formula

C₅H₁₂N₂S

SMILES

CCNC(=S)N(C)C

InChI

InChI=1S/C5H12N2S/c1-4-6-5(8)7(2)3/h4H2,1-3H3,(H,6,8)

InChIKey

VKFXRBZSVGYYSA-UHFFFAOYSA-N

Compound name

3-ethyl-1,1-dimethylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 244
Patents: 132.07211 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]+	133.07939	128.1
[M+Na]+	155.06133	134.3
[M-H]-	131.06483	130.1
[M+NH4]+	150.10593	150.7
[M+K]+	171.03527	134.2
[M+H-H2O]+	115.06937	122.4
[M+HCOO]-	177.07031	148.0
[M+CH3COO]-	191.08596	179.7
[M+Na-2H]-	153.04678	130.6
[M]+	132.07156	129.0
[M]-	132.07266	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe