CID 3043586

Diethylamine 2,5-dihydroxybenzenesulfonate dibenzoate

Structural Information

Molecular Formula

C₂₀H₁₄O₇S

SMILES

C1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2)OC(=O)C3=CC=CC=C3)S(=O)(=O)O

InChI

InChI=1S/C20H14O7S/c21-19(14-7-3-1-4-8-14)26-16-11-12-17(18(13-16)28(23,24)25)27-20(22)15-9-5-2-6-10-15/h1-13H,(H,23,24,25)

InChIKey

XMSVFVGCWDCBHS-UHFFFAOYSA-N

Compound name

2,5-dibenzoyloxybenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 398.04602 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	399.053296	189.2
[M+Na]+	421.035238	195.4
[M-H]-	397.038744	197.7
[M+NH4]+	416.079843	198.7
[M+K]+	437.009178	192.0
[M+H-H2O]+	381.043280	180.2
[M+HCOO]-	443.044221	204.7
[M+CH3COO]-	457.059871	212.3
[M+Na-2H]-	419.020686	191.8
[M]+	398.04547142	193.8
[M]-	398.04656858	193.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe