CID 135818259

Chromoionophore xvii

Structural Information

Molecular Formula
C18H16N2O7S2
SMILES
C1=CC=C2C(=C1)C(=CC(=C2O)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCO
InChI
InChI=1S/C18H16N2O7S2/c21-9-10-28(23,24)13-7-5-12(6-8-13)19-20-16-11-17(29(25,26)27)18(22)15-4-2-1-3-14(15)16/h1-8,11,21-22H,9-10H2,(H,25,26,27)
InChIKey
CTJBMANTLWZQQB-UHFFFAOYSA-N
Compound name
1-hydroxy-4-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

436.0399 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.04718 195.2
[M+Na]+ 459.02912 201.9
[M-H]- 435.03262 200.4
[M+NH4]+ 454.07372 204.1
[M+K]+ 475.00306 196.4
[M+H-H2O]+ 419.03716 187.2
[M+HCOO]- 481.03810 206.5
[M+CH3COO]- 495.05375 224.2
[M+Na-2H]- 457.01457 203.1
[M]+ 436.03935 200.6
[M]- 436.04045 200.6
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

patents stripe