CID 18988374

2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid

Structural Information

Molecular Formula
C15H19NO4
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(C=C2)C(=O)O
InChI
InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-7-6-10-4-5-11(13(17)18)8-12(10)9-16/h4-5,8H,6-7,9H2,1-3H3,(H,17,18)
InChIKey
FOOWPXAXLKCQAE-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

152
Patents

277.1314 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.13868 163.4
[M+Na]+ 300.12062 169.3
[M-H]- 276.12412 164.8
[M+NH4]+ 295.16522 178.6
[M+K]+ 316.09456 167.3
[M+H-H2O]+ 260.12866 157.0
[M+HCOO]- 322.12960 177.7
[M+CH3COO]- 336.14525 196.7
[M+Na-2H]- 298.10607 166.6
[M]+ 277.13085 163.2
[M]- 277.13195 163.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe