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 173.5
[M+Na]+ 354.07705 180.8
[M-H]- 330.08055 178.2
[M+NH4]+ 349.12165 186.5
[M+K]+ 370.05099 175.9
[M+H-H2O]+ 314.08509 166.0
[M+HCOO]- 376.08603 184.7
[M+CH3COO]- 390.10168 204.2
[M+Na-2H]- 352.06250 176.5
[M]+ 331.08728 174.3
[M]- 331.08838 174.3
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.