CID 3331734

4-mercaptophthalic acid

Structural Information

Molecular Formula
C8H6O4S
SMILES
C1=CC(=C(C=C1S)C(=O)O)C(=O)O
InChI
InChI=1S/C8H6O4S/c9-7(10)5-2-1-4(13)3-6(5)8(11)12/h1-3,13H,(H,9,10)(H,11,12)
InChIKey
FZUUAPPKEJXGEN-UHFFFAOYSA-N
Compound name
4-sulfanylphthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

249
Patents

197.99867 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.00595 139.2
[M+Na]+ 220.98789 149.8
[M+NH4]+ 216.03249 146.1
[M+K]+ 236.96183 144.5
[M-H]- 196.99139 138.9
[M+Na-2H]- 218.97334 143.0
[M]+ 197.99812 140.8
[M]- 197.99922 140.8
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