CID 3589091

N,n,n'-triethylthiourea

Structural Information

Molecular Formula

C₇H₁₆N₂S

SMILES

CCNC(=S)N(CC)CC

InChI

InChI=1S/C7H16N2S/c1-4-8-7(10)9(5-2)6-3/h4-6H2,1-3H3,(H,8,10)

InChIKey

HXMRAWVFMYZQMG-UHFFFAOYSA-N

Compound name

1,1,3-triethylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3801
Patents: 160.10342 Da
Monoisotopic Mass: 1.3
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	137.0
[M+Na]+	183.092638	142.4
[M-H]-	159.096144	138.7
[M+NH4]+	178.137243	158.5
[M+K]+	199.066578	141.8
[M+H-H2O]+	143.100680	131.0
[M+HCOO]-	205.101621	156.3
[M+CH3COO]-	219.117271	185.8
[M+Na-2H]-	181.078086	138.6
[M]+	160.10287142	138.7
[M]-	160.10396858	138.7

Literature stripe

literature stripe

Patent stripe

patents stripe