CID 3035343

29214-81-1

Structural Information

Molecular Formula

C₉H₂₀N₂S

SMILES

CC(C)CNC(=S)NCC(C)C

InChI

InChI=1S/C9H20N2S/c1-7(2)5-10-9(12)11-6-8(3)4/h7-8H,5-6H2,1-4H3,(H2,10,11,12)

InChIKey

YFIXICPADGNMGZ-UHFFFAOYSA-N

Compound name

1,3-bis(2-methylpropyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 188.13472 Da
Monoisotopic Mass: 2.6
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	146.8
[M+Na]+	211.12394	150.6
[M-H]-	187.12744	146.7
[M+NH4]+	206.16854	166.4
[M+K]+	227.09788	149.1
[M+H-H2O]+	171.13198	140.7
[M+HCOO]-	233.13292	162.9
[M+CH3COO]-	247.14857	190.0
[M+Na-2H]-	209.10939	145.7
[M]+	188.13417	146.7
[M]-	188.13527	146.7

Literature stripe

literature stripe

Patent stripe

patents stripe