CID 2757291

172422-02-5

Structural Information

Molecular Formula

C₈H₁₃NO₂S

SMILES

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

InChI

InChI=1S/C8H13NO2S/c1-8(2,3)11-7(10)4-5-9-6-12/h4-5H2,1-3H3

InChIKey

HEWUEFIMRQQSSL-UHFFFAOYSA-N

Compound name

tert-butyl 3-isothiocyanatopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 187.0667 Da
Monoisotopic Mass: 2.4
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]+	188.07398	141.5
[M+Na]+	210.05592	148.6
[M-H]-	186.05942	143.4
[M+NH4]+	205.10052	162.4
[M+K]+	226.02986	147.4
[M+H-H2O]+	170.06396	136.3
[M+HCOO]-	232.06490	160.2
[M+CH3COO]-	246.08055	184.7
[M+Na-2H]-	208.04137	144.4
[M]+	187.06615	146.1
[M]-	187.06725	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe