CID 57992275

1289646-93-0

Structural Information

Molecular Formula
C10H9Cl2NO2
SMILES
C1CNCC2=CC(=C(C(=C21)Cl)C(=O)O)Cl
InChI
InChI=1S/C10H9Cl2NO2/c11-7-3-5-4-13-2-1-6(5)9(12)8(7)10(14)15/h3,13H,1-2,4H2,(H,14,15)
InChIKey
XHRPRBRZRJWLMD-UHFFFAOYSA-N
Compound name
5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

245.00104 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.00832 146.2
[M+Na]+ 267.99026 155.5
[M-H]- 243.99376 146.1
[M+NH4]+ 263.03486 163.6
[M+K]+ 283.96420 149.2
[M+H-H2O]+ 227.99830 142.1
[M+HCOO]- 289.99924 153.2
[M+CH3COO]- 304.01489 186.1
[M+Na-2H]- 265.97571 149.9
[M]+ 245.00049 145.2
[M]- 245.00159 145.2
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

patents stripe