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

2
Patents

398.04602 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.05330 189.2
[M+Na]+ 421.03524 195.4
[M-H]- 397.03874 197.7
[M+NH4]+ 416.07984 198.7
[M+K]+ 437.00918 192.0
[M+H-H2O]+ 381.04328 180.2
[M+HCOO]- 443.04422 204.7
[M+CH3COO]- 457.05987 212.3
[M+Na-2H]- 419.02069 191.8
[M]+ 398.04547 193.8
[M]- 398.04657 193.8
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

patents stripe