CID 4095660

N-boc thiourea

Structural Information

Molecular Formula

C₆H₁₂N₂O₂S

SMILES

CC(C)(C)OC(=O)NC(=S)N

InChI

InChI=1S/C6H12N2O2S/c1-6(2,3)10-5(9)8-4(7)11/h1-3H3,(H3,7,8,9,11)

InChIKey

JKXQTODLIZBUDE-UHFFFAOYSA-N

Compound name

tert-butyl N-carbamothioylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 243
Patents: 176.06195 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]+	177.069226	139.0
[M+Na]+	199.051168	144.9
[M-H]-	175.054674	139.0
[M+NH4]+	194.095773	158.8
[M+K]+	215.025108	143.9
[M+H-H2O]+	159.059210	133.7
[M+HCOO]-	221.060151	155.7
[M+CH3COO]-	235.075801	181.5
[M+Na-2H]-	197.036616	140.5
[M]+	176.06140142	138.8
[M]-	176.06249858	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe