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

259
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 137.0
[M+Na]+ 220.98789 145.3
[M-H]- 196.99139 138.7
[M+NH4]+ 216.03249 155.4
[M+K]+ 236.96183 142.7
[M+H-H2O]+ 180.99593 131.9
[M+HCOO]- 242.99687 152.7
[M+CH3COO]- 257.01252 177.6
[M+Na-2H]- 218.97334 138.1
[M]+ 197.99812 138.8
[M]- 197.99922 138.8
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