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]+ 348.09001 176.5
[M+Na]+ 370.07195 183.4
[M-H]- 346.07545 181.1
[M+NH4]+ 365.11655 188.7
[M+K]+ 386.04589 179.3
[M+H-H2O]+ 330.07999 168.8
[M+HCOO]- 392.08093 187.8
[M+CH3COO]- 406.09658 206.4
[M+Na-2H]- 368.05740 179.8
[M]+ 347.08218 178.7
[M]- 347.08328 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.