CID 11212301

Schembl12338872

Structural Information

Molecular Formula
C22H16N2O5S
SMILES
C1=CC2=C(C=CN=C2)C(=C1)OC3=CC=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C22H16N2O5S/c25-22(26)15-4-10-19(11-5-15)30(27,28)24-17-6-8-18(9-7-17)29-21-3-1-2-16-14-23-13-12-20(16)21/h1-14,24H,(H,25,26)
InChIKey
LDUCSLKRAVYSDC-UHFFFAOYSA-N
Compound name
4-[(4-isoquinolin-5-yloxyphenyl)sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

420.078 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.08528 195.1
[M+Na]+ 443.06722 202.0
[M-H]- 419.07072 202.9
[M+NH4]+ 438.11182 203.1
[M+K]+ 459.04116 196.3
[M+H-H2O]+ 403.07526 185.1
[M+HCOO]- 465.07620 209.7
[M+CH3COO]- 479.09185 222.1
[M+Na-2H]- 441.05267 201.2
[M]+ 420.07745 198.0
[M]- 420.07855 198.0
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