CID 391018

4-(3,4-dicarboxyphenyl)sulfonylphthalic acid

Structural Information

Molecular Formula
C16H10O10S
SMILES
C1=CC(=C(C=C1S(=O)(=O)C2=CC(=C(C=C2)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C16H10O10S/c17-13(18)9-3-1-7(5-11(9)15(21)22)27(25,26)8-2-4-10(14(19)20)12(6-8)16(23)24/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKey
AVCOFPOLGHKJQB-UHFFFAOYSA-N
Compound name
4-(3,4-dicarboxyphenyl)sulfonylphthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13675
Patents

393.99948 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.00676 177.6
[M+Na]+ 416.98870 182.9
[M-H]- 392.99220 179.3
[M+NH4]+ 412.03330 185.1
[M+K]+ 432.96264 180.9
[M+H-H2O]+ 376.99674 170.9
[M+HCOO]- 438.99768 187.2
[M+CH3COO]- 453.01333 209.7
[M+Na-2H]- 414.97415 176.5
[M]+ 393.99893 181.0
[M]- 394.00003 181.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe