CID 3781305

2-(2,6-dichlorobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C16H13Cl2NO4S
SMILES
C1C(N(CC2=CC=CC=C21)S(=O)(=O)C3=C(C=CC=C3Cl)Cl)C(=O)O
InChI
InChI=1S/C16H13Cl2NO4S/c17-12-6-3-7-13(18)15(12)24(22,23)19-9-11-5-2-1-4-10(11)8-14(19)16(20)21/h1-7,14H,8-9H2,(H,20,21)
InChIKey
KOMUHJORPRFIMB-UHFFFAOYSA-N
Compound name
2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.99423 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.00151 178.1
[M+Na]+ 407.98345 187.5
[M-H]- 383.98695 183.0
[M+NH4]+ 403.02805 190.7
[M+K]+ 423.95739 181.0
[M+H-H2O]+ 367.99149 172.7
[M+HCOO]- 429.99243 180.3
[M+CH3COO]- 444.00808 210.3
[M+Na-2H]- 405.96890 180.2
[M]+ 384.99368 182.5
[M]- 384.99478 182.5
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.