CID 54507077

264194-41-4

Structural Information

Molecular Formula

C₁₀H₁₄ClNO₂S

SMILES

CC1=C(C=C(S1)NC(=O)OC(C)(C)C)Cl

InChI

InChI=1S/C10H14ClNO2S/c1-6-7(11)5-8(15-6)12-9(13)14-10(2,3)4/h5H,1-4H3,(H,12,13)

InChIKey

YGMALUBYVZRWCR-UHFFFAOYSA-N

Compound name

tert-butyl N-(4-chloro-5-methylthiophen-2-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 247.04338 Da
Monoisotopic Mass: 3.5
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]+	248.05066	155.4
[M+Na]+	270.03260	164.5
[M-H]-	246.03610	160.0
[M+NH4]+	265.07720	176.4
[M+K]+	286.00654	161.0
[M+H-H2O]+	230.04064	151.3
[M+HCOO]-	292.04158	169.5
[M+CH3COO]-	306.05723	191.4
[M+Na-2H]-	268.01805	155.8
[M]+	247.04283	161.2
[M]-	247.04393	161.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe