CID 21348894

Tert-butyl (2-((2-oxopropyl)thio)ethyl)carbamate

Structural Information

Molecular Formula

C₁₀H₁₉NO₃S

SMILES

CC(=O)CSCCNC(=O)OC(C)(C)C

InChI

InChI=1S/C10H19NO3S/c1-8(12)7-15-6-5-11-9(13)14-10(2,3)4/h5-7H2,1-4H3,(H,11,13)

InChIKey

QJPUJPWSZWJGIP-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-(2-oxopropylsulfanyl)ethyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 233.10857 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]+	234.115846	155.4
[M+Na]+	256.097788	160.4
[M-H]-	232.101294	155.3
[M+NH4]+	251.142393	173.5
[M+K]+	272.071728	159.4
[M+H-H2O]+	216.105830	149.7
[M+HCOO]-	278.106771	170.9
[M+CH3COO]-	292.122421	191.9
[M+Na-2H]-	254.083236	155.9
[M]+	233.10802142	160.2
[M]-	233.10911858	160.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe