CID 3042398

5-(benzoyloxy)-3-tert-butyl-2-hydroxybenzenesulfonic acid piperazine salt

Structural Information

Molecular Formula
C17H18O6S
SMILES
CC(C)(C)C1=C(C(=CC(=C1)OC(=O)C2=CC=CC=C2)S(=O)(=O)O)O
InChI
InChI=1S/C17H18O6S/c1-17(2,3)13-9-12(10-14(15(13)18)24(20,21)22)23-16(19)11-7-5-4-6-8-11/h4-10,18H,1-3H3,(H,20,21,22)
InChIKey
NBVWFBBMPKAIGW-UHFFFAOYSA-N
Compound name
5-benzoyloxy-3-tert-butyl-2-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.0824 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.08968 179.2
[M+Na]+ 373.07162 190.0
[M+NH4]+ 368.11622 184.0
[M+K]+ 389.04556 185.0
[M-H]- 349.07512 179.2
[M+Na-2H]- 371.05707 184.3
[M]+ 350.08185 181.1
[M]- 350.08295 181.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.