CID 2384324

70685-06-2

Structural Information

Molecular Formula

C₈H₇ClO₃S

SMILES

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

InChI

InChI=1S/C8H7ClO3S/c9-7-3-2-6(13-7)5(10)1-4-8(11)12/h2-3H,1,4H2,(H,11,12)

InChIKey

QVRXRXKGJQLWMJ-UHFFFAOYSA-N

Compound name

4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 217.98044 Da
Monoisotopic Mass: 2.0
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]+	218.98772	144.8
[M+Na]+	240.96966	154.8
[M+NH4]+	236.01426	152.4
[M+K]+	256.94360	149.7
[M-H]-	216.97316	144.5
[M+Na-2H]-	238.95511	147.8
[M]+	217.97989	146.6
[M]-	217.98099	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe