CID 2315499

326866-55-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

18
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