CID 230247

2-[(2-chloroethyl)sulfanyl]acetic acid

Structural Information

Molecular Formula

C₄H₇ClO₂S

SMILES

C(CCl)SCC(=O)O

InChI

InChI=1S/C4H7ClO2S/c5-1-2-8-3-4(6)7/h1-3H2,(H,6,7)

InChIKey

XHGFAYNDKHWRSG-UHFFFAOYSA-N

Compound name

2-(2-chloroethylsulfanyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 153.98553 Da
Monoisotopic Mass: 1.1
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]+	154.99281	126.3
[M+Na]+	176.97475	134.4
[M-H]-	152.97825	125.7
[M+NH4]+	172.01935	148.0
[M+K]+	192.94869	131.5
[M+H-H2O]+	136.98279	123.2
[M+HCOO]-	198.98373	138.9
[M+CH3COO]-	212.99938	170.1
[M+Na-2H]-	174.96020	128.8
[M]+	153.98498	130.1
[M]-	153.98608	130.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe