CID 776645

4-(quinoline-8-sulfonamido)benzoic acid

Structural Information

Molecular Formula
C16H12N2O4S
SMILES
C1=CC2=C(C(=C1)S(=O)(=O)NC3=CC=C(C=C3)C(=O)O)N=CC=C2
InChI
InChI=1S/C16H12N2O4S/c19-16(20)12-6-8-13(9-7-12)18-23(21,22)14-5-1-3-11-4-2-10-17-15(11)14/h1-10,18H,(H,19,20)
InChIKey
NBQVTLMGAPBCJA-UHFFFAOYSA-N
Compound name
4-(quinolin-8-ylsulfonylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

106
Patents

328.0518 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.059076 170.9
[M+Na]+ 351.041018 178.9
[M-H]- 327.044524 176.0
[M+NH4]+ 346.085623 183.4
[M+K]+ 367.014958 173.6
[M+H-H2O]+ 311.049060 162.9
[M+HCOO]- 373.050001 186.2
[M+CH3COO]- 387.065651 204.4
[M+Na-2H]- 349.026466 177.7
[M]+ 328.05125142 172.9
[M]- 328.05234858 172.9
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