CID 58387923

368442-47-1

Structural Information

Molecular Formula

C₁₀H₁₃NO₃S

SMILES

CC(C)(C)OC(=O)NC1=C(SC=C1)C=O

InChI

InChI=1S/C10H13NO3S/c1-10(2,3)14-9(13)11-7-4-5-15-8(7)6-12/h4-6H,1-3H3,(H,11,13)

InChIKey

WFKLWNDDNOQFKO-UHFFFAOYSA-N

Compound name

tert-butyl N-(2-formylthiophen-3-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 227.06161 Da
Monoisotopic Mass: 2.5
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]+	228.06889	151.5
[M+Na]+	250.05083	159.2
[M-H]-	226.05433	155.7
[M+NH4]+	245.09543	171.9
[M+K]+	266.02477	157.5
[M+H-H2O]+	210.05887	146.1
[M+HCOO]-	272.05981	170.6
[M+CH3COO]-	286.07546	187.6
[M+Na-2H]-	248.03628	153.2
[M]+	227.06106	155.9
[M]-	227.06216	155.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe