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]+ 336.07002 171.9
[M+Na]+ 358.05196 179.7
[M-H]- 334.05546 175.4
[M+NH4]+ 353.09656 184.7
[M+K]+ 374.02590 174.6
[M+H-H2O]+ 318.06000 163.6
[M+HCOO]- 380.06094 182.4
[M+CH3COO]- 394.07659 203.9
[M+Na-2H]- 356.03741 174.9
[M]+ 335.06219 171.4
[M]- 335.06329 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.