CID 139022616

2344679-59-8

Structural Information

Molecular Formula

C₈H₁₃NO₄S

SMILES

CC(C)(C)OC(=O)N1CC=CS1(=O)=O

InChI

InChI=1S/C8H13NO4S/c1-8(2,3)13-7(10)9-5-4-6-14(9,11)12/h4,6H,5H2,1-3H3

InChIKey

NDEZAGSINCHGBN-UHFFFAOYSA-N

Compound name

tert-butyl 1,1-dioxo-3H-1,2-thiazole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 219.05653 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]+	220.06381	144.7
[M+Na]+	242.04575	154.2
[M-H]-	218.04925	147.8
[M+NH4]+	237.09035	166.5
[M+K]+	258.01969	153.5
[M+H-H2O]+	202.05379	140.7
[M+HCOO]-	264.05473	161.3
[M+CH3COO]-	278.07038	180.6
[M+Na-2H]-	240.03120	147.8
[M]+	219.05598	149.5
[M]-	219.05708	149.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe