CID 2318939

4-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)benzoic acid

Structural Information

Molecular Formula
C16H15NO4S
SMILES
C1CC2=CC=CC=C2N(C1)S(=O)(=O)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C16H15NO4S/c18-16(19)13-7-9-14(10-8-13)22(20,21)17-11-3-5-12-4-1-2-6-15(12)17/h1-2,4,6-10H,3,5,11H2,(H,18,19)
InChIKey
FSXJLTAHMZIFKA-UHFFFAOYSA-N
Compound name
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

17
Patents

317.07217 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.079446 169.2
[M+Na]+ 340.061388 176.1
[M-H]- 316.064894 173.7
[M+NH4]+ 335.105993 182.5
[M+K]+ 356.035328 171.4
[M+H-H2O]+ 300.069430 161.7
[M+HCOO]- 362.070371 180.8
[M+CH3COO]- 376.086021 200.0
[M+Na-2H]- 338.046836 173.4
[M]+ 317.07162142 169.2
[M]- 317.07271858 169.2
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