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]+ 203.00087 134.6
[M+Na]+ 224.98281 141.4
[M-H]- 200.98631 137.6
[M+NH4]+ 220.02741 151.4
[M+K]+ 240.95675 144.4
[M+H-H2O]+ 184.99085 130.5
[M+HCOO]- 246.99179 150.7
[M+CH3COO]- 261.00744 176.7
[M+Na-2H]- 222.96826 138.6
[M]+ 201.99304 133.8
[M]- 201.99414 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