CID 42069

56968-76-4

Structural Information

Molecular Formula
C7H6O5S
SMILES
C1=CC(=O)C(=CC=C1S(=O)(=O)O)O
InChI
InChI=1S/C7H6O5S/c8-6-3-1-5(13(10,11)12)2-4-7(6)9/h1-4H,(H,8,9)(H,10,11,12)
InChIKey
NTQQJXFTWSMOEC-UHFFFAOYSA-N
Compound name
4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

201.99359 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.000866 134.6
[M+Na]+ 224.982808 141.4
[M-H]- 200.986314 137.6
[M+NH4]+ 220.027413 151.4
[M+K]+ 240.956748 144.4
[M+H-H2O]+ 184.990850 130.5
[M+HCOO]- 246.991791 150.7
[M+CH3COO]- 261.007441 176.7
[M+Na-2H]- 222.968256 138.6
[M]+ 201.99304142 133.8
[M]- 201.99413858 133.8
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