CID 2787219

36842-73-6

Structural Information

Molecular Formula
C17H17NO4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3CC2C(=O)O
InChI
InChI=1S/C17H17NO4S/c1-12-6-8-15(9-7-12)23(21,22)18-11-14-5-3-2-4-13(14)10-16(18)17(19)20/h2-9,16H,10-11H2,1H3,(H,19,20)
InChIKey
AIQIQJGSMJPTIG-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.08783 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.09511 172.7
[M+Na]+ 354.07705 185.4
[M+NH4]+ 349.12165 179.7
[M+K]+ 370.05099 177.9
[M-H]- 330.08055 175.0
[M+Na-2H]- 352.06250 178.8
[M]+ 331.08728 175.6
[M]- 331.08838 175.6
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.