CID 5324304

Tert-butyl n-(carbamothioylmethyl)carbamate

Structural Information

Molecular Formula

C₇H₁₄N₂O₂S

SMILES

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

InChI

InChI=1S/C7H14N2O2S/c1-7(2,3)11-6(10)9-4-5(8)12/h4H2,1-3H3,(H2,8,12)(H,9,10)

InChIKey

AGBIUUFZUPNDTM-UHFFFAOYSA-N

Compound name

tert-butyl N-(2-amino-2-sulfanylideneethyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 201
Patents: 190.0776 Da
Monoisotopic Mass: 0.5
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]+	191.084876	143.2
[M+Na]+	213.066818	148.6
[M-H]-	189.070324	143.0
[M+NH4]+	208.111423	162.4
[M+K]+	229.040758	147.4
[M+H-H2O]+	173.074860	137.7
[M+HCOO]-	235.075801	159.6
[M+CH3COO]-	249.091451	185.2
[M+Na-2H]-	211.052266	144.2
[M]+	190.07705142	143.5
[M]-	190.07814858	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe