CID 15915940

Tert-butyl 2-carbamothioylacetate

Structural Information

Molecular Formula

C₇H₁₃NO₂S

SMILES

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

InChI

InChI=1S/C7H13NO2S/c1-7(2,3)10-6(9)4-5(8)11/h4H2,1-3H3,(H2,8,11)

InChIKey

MRXPDEOWDKBHHK-UHFFFAOYSA-N

Compound name

tert-butyl 3-amino-3-sulfanylidenepropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 175.0667 Da
Monoisotopic Mass: 0.7
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]+	176.073976	138.9
[M+Na]+	198.055918	145.3
[M-H]-	174.059424	138.9
[M+NH4]+	193.100523	159.1
[M+K]+	214.029858	144.1
[M+H-H2O]+	158.063960	134.1
[M+HCOO]-	220.064901	154.5
[M+CH3COO]-	234.080551	180.9
[M+Na-2H]-	196.041366	139.6
[M]+	175.06615142	140.3
[M]-	175.06724858	140.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe