CID 3019856

6-(phenylthio)-o-anisic acid

Structural Information

Molecular Formula
C14H12O3S
SMILES
COC1=C(C(=CC=C1)SC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C14H12O3S/c1-17-11-8-5-9-12(13(11)14(15)16)18-10-6-3-2-4-7-10/h2-9H,1H3,(H,15,16)
InChIKey
ARKJMTOSOBNTRN-UHFFFAOYSA-N
Compound name
2-methoxy-6-phenylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.05072 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.057996 155.7
[M+Na]+ 283.039938 163.7
[M-H]- 259.043444 161.6
[M+NH4]+ 278.084543 172.3
[M+K]+ 299.013878 159.5
[M+H-H2O]+ 243.047980 148.8
[M+HCOO]- 305.048921 173.3
[M+CH3COO]- 319.064571 191.6
[M+Na-2H]- 281.025386 158.0
[M]+ 260.05017142 158.9
[M]- 260.05126858 158.9
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.