CID 47244

64059-42-3

Structural Information

Molecular Formula
C13H11ClO2S
SMILES
C1=CC2=C(C(=C1)CCl)C(=CC=C2)SCC(=O)O
InChI
InChI=1S/C13H11ClO2S/c14-7-10-5-1-3-9-4-2-6-11(13(9)10)17-8-12(15)16/h1-6H,7-8H2,(H,15,16)
InChIKey
WKKHPDZWSPRFHX-UHFFFAOYSA-N
Compound name
2-[8-(chloromethyl)naphthalen-1-yl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.0168 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.02408 153.2
[M+Na]+ 289.00602 162.4
[M-H]- 265.00952 156.7
[M+NH4]+ 284.05062 171.9
[M+K]+ 304.97996 156.4
[M+H-H2O]+ 249.01406 148.6
[M+HCOO]- 311.01500 164.8
[M+CH3COO]- 325.03065 192.0
[M+Na-2H]- 286.99147 156.5
[M]+ 266.01625 158.2
[M]- 266.01735 158.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.