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 177.7
[M+Na]+ 373.07162 185.0
[M-H]- 349.07512 182.3
[M+NH4]+ 368.11622 189.8
[M+K]+ 389.04556 181.5
[M+H-H2O]+ 333.07966 171.1
[M+HCOO]- 395.08060 190.5
[M+CH3COO]- 409.09625 204.1
[M+Na-2H]- 371.05707 180.2
[M]+ 350.08185 182.2
[M]- 350.08295 182.2
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.