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

276
Patents

197.99867 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.005946 137.0
[M+Na]+ 220.987888 145.3
[M-H]- 196.991394 138.7
[M+NH4]+ 216.032493 155.4
[M+K]+ 236.961828 142.7
[M+H-H2O]+ 180.995930 131.9
[M+HCOO]- 242.996871 152.7
[M+CH3COO]- 257.012521 177.6
[M+Na-2H]- 218.973336 138.1
[M]+ 197.99812142 138.8
[M]- 197.99921858 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