CID 2801221

4041-95-6

Structural Information

Molecular Formula

C₉H₂₀N₂S

SMILES

CC(C)(C)NC(=S)NC(C)(C)C

InChI

InChI=1S/C9H20N2S/c1-8(2,3)10-7(12)11-9(4,5)6/h1-6H3,(H2,10,11,12)

InChIKey

LTMHEXFMSAISLN-UHFFFAOYSA-N

Compound name

1,3-ditert-butylthiourea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 145
Patents: 188.13472 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]+	189.14200	146.0
[M+Na]+	211.12394	151.3
[M-H]-	187.12744	146.3
[M+NH4]+	206.16854	166.1
[M+K]+	227.09788	149.6
[M+H-H2O]+	171.13198	141.0
[M+HCOO]-	233.13292	161.3
[M+CH3COO]-	247.14857	187.6
[M+Na-2H]-	209.10939	148.8
[M]+	188.13417	146.0
[M]-	188.13527	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe