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

24
Patents

311.09244 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.09972 167.9
[M+Na]+ 334.08166 175.6
[M-H]- 310.08516 169.7
[M+NH4]+ 329.12626 183.0
[M+K]+ 350.05560 172.0
[M+H-H2O]+ 294.08970 162.6
[M+HCOO]- 356.09064 177.9
[M+CH3COO]- 370.10629 201.7
[M+Na-2H]- 332.06711 170.3
[M]+ 311.09189 170.4
[M]- 311.09299 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