CID 11412947

214341-16-9

Structural Information

Molecular Formula
C8H6O4S
SMILES
C1=CC(=C(C=C1C(=O)O)C(=O)O)S
InChI
InChI=1S/C8H6O4S/c9-7(10)4-1-2-6(13)5(3-4)8(11)12/h1-3,13H,(H,9,10)(H,11,12)
InChIKey
GEYGOJBLTAKAFS-UHFFFAOYSA-N
Compound name
4-sulfanylbenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

197.99867 Da
Monoisotopic Mass

1.9
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

literature stripe

Patent stripe

patents stripe