CID 417299

Nsc89025

Structural Information

Molecular Formula
C16H14O10S3
SMILES
C1=CC(=CC=C1C(=O)C(O)S(=O)(=O)O)SC2=CC=C(C=C2)C(=O)C(O)S(=O)(=O)O
InChI
InChI=1S/C16H14O10S3/c17-13(15(19)28(21,22)23)9-1-5-11(6-2-9)27-12-7-3-10(4-8-12)14(18)16(20)29(24,25)26/h1-8,15-16,19-20H,(H,21,22,23)(H,24,25,26)
InChIKey
FDKKEYGMAAHLTB-UHFFFAOYSA-N
Compound name
1-hydroxy-2-[4-[4-(2-hydroxy-2-sulfoacetyl)phenyl]sulfanylphenyl]-2-oxoethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

461.9749 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.98218 195.5
[M+Na]+ 484.96412 196.6
[M-H]- 460.96762 193.6
[M+NH4]+ 480.00872 199.1
[M+K]+ 500.93806 191.0
[M+H-H2O]+ 444.97216 188.7
[M+HCOO]- 506.97310 192.6
[M+CH3COO]- 520.98875 216.0
[M+Na-2H]- 482.94957 197.8
[M]+ 461.97435 197.0
[M]- 461.97545 197.0
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

No patent data available for this compound.