CID 391002

Nsc689409

Structural Information

Molecular Formula
C16H14O6S
SMILES
CC(=O)C1=C(C=CC(=C1)S(=O)(=O)C2=CC(=C(C=C2)O)C(=O)C)O
InChI
InChI=1S/C16H14O6S/c1-9(17)13-7-11(3-5-15(13)19)23(21,22)12-4-6-16(20)14(8-12)10(2)18/h3-8,19-20H,1-2H3
InChIKey
BTWAJJBVZFAYDM-UHFFFAOYSA-N
Compound name
1-[5-(3-acetyl-4-hydroxyphenyl)sulfonyl-2-hydroxyphenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.05112 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.05840 170.7
[M+Na]+ 357.04034 178.7
[M-H]- 333.04384 175.5
[M+NH4]+ 352.08494 183.3
[M+K]+ 373.01428 174.9
[M+H-H2O]+ 317.04838 164.1
[M+HCOO]- 379.04932 184.4
[M+CH3COO]- 393.06497 203.5
[M+Na-2H]- 355.02579 170.8
[M]+ 334.05057 174.6
[M]- 334.05167 174.6
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

No patent data available for this compound.