CID 736568

146381-88-6

Structural Information

Molecular Formula

C₈H₈ClNO₃S

SMILES

COC(=O)C1=C(C=CS1)NC(=O)CCl

InChI

InChI=1S/C8H8ClNO3S/c1-13-8(12)7-5(2-3-14-7)10-6(11)4-9/h2-3H,4H2,1H3,(H,10,11)

InChIKey

UQIQUQQCIXVKLY-UHFFFAOYSA-N

Compound name

methyl 3-[(2-chloroacetyl)amino]thiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 232.99135 Da
Monoisotopic Mass: 2.1
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]+	233.998626	148.4
[M+Na]+	255.980568	156.9
[M-H]-	231.984074	152.7
[M+NH4]+	251.025173	169.2
[M+K]+	271.954508	153.8
[M+H-H2O]+	215.988610	143.8
[M+HCOO]-	277.989551	164.1
[M+CH3COO]-	292.005201	186.6
[M+Na-2H]-	253.966016	148.6
[M]+	232.99080142	153.8
[M]-	232.99189858	153.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe