CID 112686

63494-80-4

Structural Information

Molecular Formula
C20H14O10S2
SMILES
C1=CC(=CC(=C1)C(=O)O)C(=C2C=CC(=O)C(=C2)S(=O)(=O)O)C3=CC(=C(C=C3)O)S(=O)(=O)O
InChI
InChI=1S/C20H14O10S2/c21-15-6-4-12(9-17(15)31(25,26)27)19(11-2-1-3-14(8-11)20(23)24)13-5-7-16(22)18(10-13)32(28,29)30/h1-10,21H,(H,23,24)(H,25,26,27)(H,28,29,30)
InChIKey
ZPWSHRVSFWTWCB-UHFFFAOYSA-N
Compound name
3-[(4-hydroxy-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

478.00284 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.01012 200.9
[M+Na]+ 500.99206 205.2
[M-H]- 476.99556 204.3
[M+NH4]+ 496.03666 204.7
[M+K]+ 516.96600 200.2
[M+H-H2O]+ 461.00010 193.5
[M+HCOO]- 523.00104 204.4
[M+CH3COO]- 537.01669 221.3
[M+Na-2H]- 498.97751 202.8
[M]+ 478.00229 202.6
[M]- 478.00339 202.6
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.