CID 2385964

750613-28-6

Structural Information

Molecular Formula
C17H17NO5S
SMILES
COC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)N2CCCC3=CC=CC=C32
InChI
InChI=1S/C17H17NO5S/c1-23-15-9-8-13(17(19)20)11-16(15)24(21,22)18-10-4-6-12-5-2-3-7-14(12)18/h2-3,5,7-9,11H,4,6,10H2,1H3,(H,19,20)
InChIKey
SOWMMLZAHCJTDH-UHFFFAOYSA-N
Compound name
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

347.08273 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.090006 176.5
[M+Na]+ 370.071948 183.4
[M-H]- 346.075454 181.1
[M+NH4]+ 365.116553 188.7
[M+K]+ 386.045888 179.3
[M+H-H2O]+ 330.079990 168.8
[M+HCOO]- 392.080931 187.8
[M+CH3COO]- 406.096581 206.4
[M+Na-2H]- 368.057396 179.8
[M]+ 347.08218142 178.7
[M]- 347.08327858 178.7
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

No patent data available for this compound.