CID 62543

Ponceau red sx

Structural Information

Molecular Formula
C18H16N2O7S2
SMILES
CC1=CC(=C(C=C1N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)O)O)S(=O)(=O)O)C
InChI
InChI=1S/C18H16N2O7S2/c1-10-7-11(2)16(28(22,23)24)8-14(10)19-20-15-9-17(29(25,26)27)12-5-3-4-6-13(12)18(15)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)
InChIKey
DZCOAQKTFAIFRV-UHFFFAOYSA-N
Compound name
3-[(2,4-dimethyl-5-sulfophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

7995
Patents

436.0399 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.04718 195.6
[M+Na]+ 459.02912 203.6
[M-H]- 435.03262 201.4
[M+NH4]+ 454.07372 205.0
[M+K]+ 475.00306 198.4
[M+H-H2O]+ 419.03716 187.9
[M+HCOO]- 481.03810 206.6
[M+CH3COO]- 495.05375 226.9
[M+Na-2H]- 457.01457 202.3
[M]+ 436.03935 201.9
[M]- 436.04045 201.9
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