CID 67219

(8-chloro-1-naphthylthio)acetic acid

Structural Information

Molecular Formula
C12H9ClO2S
SMILES
C1=CC2=C(C(=C1)SCC(=O)O)C(=CC=C2)Cl
InChI
InChI=1S/C12H9ClO2S/c13-9-5-1-3-8-4-2-6-10(12(8)9)16-7-11(14)15/h1-6H,7H2,(H,14,15)
InChIKey
WPNAGQJVWAFQJV-UHFFFAOYSA-N
Compound name
2-(8-chloronaphthalen-1-yl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

252.00117 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.00845 148.6
[M+Na]+ 274.99039 158.3
[M-H]- 250.99389 152.3
[M+NH4]+ 270.03499 167.9
[M+K]+ 290.96433 152.6
[M+H-H2O]+ 234.99843 144.3
[M+HCOO]- 296.99937 160.6
[M+CH3COO]- 311.01502 189.1
[M+Na-2H]- 272.97584 152.5
[M]+ 252.00062 153.3
[M]- 252.00172 153.3
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

patents stripe