CID 45480282

6-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid, n-boc protected

Structural Information

Molecular Formula
C15H18ClNO4
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1C(=O)O)C=CC(=C2)Cl
InChI
InChI=1S/C15H18ClNO4/c1-15(2,3)21-14(20)17-7-6-9-8-10(16)4-5-11(9)12(17)13(18)19/h4-5,8,12H,6-7H2,1-3H3,(H,18,19)
InChIKey
KPXNQGBQXZXALA-UHFFFAOYSA-N
Compound name
6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

311.09244 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.099716 167.9
[M+Na]+ 334.081658 175.6
[M-H]- 310.085164 169.7
[M+NH4]+ 329.126263 183.0
[M+K]+ 350.055598 172.0
[M+H-H2O]+ 294.089700 162.6
[M+HCOO]- 356.090641 177.9
[M+CH3COO]- 370.106291 201.7
[M+Na-2H]- 332.067106 170.3
[M]+ 311.09189142 170.4
[M]- 311.09298858 170.4
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

patents stripe