CID 818716

[2-(dimethylamino)ethyl]thiourea

Structural Information

Molecular Formula

C₅H₁₃N₃S

SMILES

CN(C)CCNC(=S)N

InChI

InChI=1S/C5H13N3S/c1-8(2)4-3-7-5(6)9/h3-4H2,1-2H3,(H3,6,7,9)

InChIKey

XRBASCIKRNFZPF-UHFFFAOYSA-N

Compound name

2-(dimethylamino)ethylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 147.08302 Da
Monoisotopic Mass: -0.4
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]+	148.090296	131.9
[M+Na]+	170.072238	137.0
[M-H]-	146.075744	133.1
[M+NH4]+	165.116843	153.0
[M+K]+	186.046178	136.4
[M+H-H2O]+	130.080280	125.5
[M+HCOO]-	192.081221	152.0
[M+CH3COO]-	206.096871	184.7
[M+Na-2H]-	168.057686	133.7
[M]+	147.08247142	131.0
[M]-	147.08356858	131.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe