CID 117543

25539-16-6

Structural Information

Molecular Formula
C16H14O8S
SMILES
COC(=O)C1=CC(=CC(=C1)OC2=CC=C(C=C2)S(=O)(=O)O)C(=O)OC
InChI
InChI=1S/C16H14O8S/c1-22-15(17)10-7-11(16(18)23-2)9-13(8-10)24-12-3-5-14(6-4-12)25(19,20)21/h3-9H,1-2H3,(H,19,20,21)
InChIKey
PEYLEEFRRFAALM-UHFFFAOYSA-N
Compound name
4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

366.04092 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.04820 177.5
[M+Na]+ 389.03014 184.7
[M-H]- 365.03364 183.4
[M+NH4]+ 384.07474 189.1
[M+K]+ 405.00408 183.1
[M+H-H2O]+ 349.03818 169.9
[M+HCOO]- 411.03912 193.2
[M+CH3COO]- 425.05477 207.6
[M+Na-2H]- 387.01559 179.3
[M]+ 366.04037 185.5
[M]- 366.04147 185.5
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