CID 43239030

873009-45-1

Structural Information

Molecular Formula

C₇H₆ClNO₃S

SMILES

C1=C(SC(=C1)Cl)C(=O)NCC(=O)O

InChI

InChI=1S/C7H6ClNO3S/c8-5-2-1-4(13-5)7(12)9-3-6(10)11/h1-2H,3H2,(H,9,12)(H,10,11)

InChIKey

HACZPPBLNKXGCR-UHFFFAOYSA-N

Compound name

2-[(5-chlorothiophene-2-carbonyl)amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 10
Patents: 218.9757 Da
Monoisotopic Mass: 1.8
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]+	219.98298	143.7
[M+Na]+	241.96492	152.1
[M-H]-	217.96842	146.8
[M+NH4]+	237.00952	164.2
[M+K]+	257.93886	148.3
[M+H-H2O]+	201.97296	139.5
[M+HCOO]-	263.97390	158.2
[M+CH3COO]-	277.98955	181.8
[M+Na-2H]-	239.95037	144.0
[M]+	218.97515	147.0
[M]-	218.97625	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe