CID 459630

2'-hydroxy-7-sulfocinchophen, sodium salt

Structural Information

Molecular Formula
C16H11NO6S
SMILES
C1=CC=C(C(=C1)C2=NC3=C(C=CC(=C3)S(=O)(=O)O)C(=C2)C(=O)O)O
InChI
InChI=1S/C16H11NO6S/c18-15-4-2-1-3-11(15)14-8-12(16(19)20)10-6-5-9(24(21,22)23)7-13(10)17-14/h1-8,18H,(H,19,20)(H,21,22,23)
InChIKey
RURCCJBSOBUINM-UHFFFAOYSA-N
Compound name
2-(2-hydroxyphenyl)-7-sulfoquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.0307 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.03798 173.7
[M+Na]+ 368.01992 182.6
[M-H]- 344.02342 176.9
[M+NH4]+ 363.06452 184.7
[M+K]+ 383.99386 177.6
[M+H-H2O]+ 328.02796 166.6
[M+HCOO]- 390.02890 185.2
[M+CH3COO]- 404.04455 202.1
[M+Na-2H]- 366.00537 178.1
[M]+ 345.03015 176.5
[M]- 345.03125 176.5
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.