CID 16779598

2389418-80-6

Structural Information

Molecular Formula
C16H14FNO4S
SMILES
C1C(N(CC2=CC=CC=C21)S(=O)(=O)C3=CC=CC(=C3)F)C(=O)O
InChI
InChI=1S/C16H14FNO4S/c17-13-6-3-7-14(9-13)23(21,22)18-10-12-5-2-1-4-11(12)8-15(18)16(19)20/h1-7,9,15H,8,10H2,(H,19,20)
InChIKey
KFUBMMVGLUPUDS-UHFFFAOYSA-N
Compound name
2-(3-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.06274 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.070016 171.9
[M+Na]+ 358.051958 179.7
[M-H]- 334.055464 175.4
[M+NH4]+ 353.096563 184.7
[M+K]+ 374.025898 174.6
[M+H-H2O]+ 318.060000 163.6
[M+HCOO]- 380.060941 182.4
[M+CH3COO]- 394.076591 203.9
[M+Na-2H]- 356.037406 174.9
[M]+ 335.06219142 171.4
[M]- 335.06328858 171.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.