CID 77330

Calconcarboxylic acid

Structural Information

Molecular Formula
C21H14N2O7S
SMILES
C1=CC=C2C(=C1)C=C(C(=C2N=NC3=C(C=C(C4=CC=CC=C43)S(=O)(=O)O)O)O)C(=O)O
InChI
InChI=1S/C21H14N2O7S/c24-16-10-17(31(28,29)30)13-7-3-4-8-14(13)18(16)22-23-19-12-6-2-1-5-11(12)9-15(20(19)25)21(26)27/h1-10,24-25H,(H,26,27)(H,28,29,30)
InChIKey
MVQBFZXBLLMXGS-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

986
Patents

438.0522 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.05948 194.9
[M+Na]+ 461.04142 203.4
[M-H]- 437.04492 201.4
[M+NH4]+ 456.08602 204.2
[M+K]+ 477.01536 199.3
[M+H-H2O]+ 421.04946 186.5
[M+HCOO]- 483.05040 210.4
[M+CH3COO]- 497.06605 228.9
[M+Na-2H]- 459.02687 202.5
[M]+ 438.05165 200.8
[M]- 438.05275 200.8
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