CID 53408023

Tert-butyl 4-oxo-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

Structural Information

Molecular Formula
C14H17NO3
SMILES
CC(C)(C)OC(=O)N1CC2=CC=CC=C2C(=O)C1
InChI
InChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-8-10-6-4-5-7-11(10)12(16)9-15/h4-7H,8-9H2,1-3H3
InChIKey
VDWNRRPJKYCCHY-UHFFFAOYSA-N
Compound name
tert-butyl 4-oxo-1,3-dihydroisoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

247.12085 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.12813 155.9
[M+Na]+ 270.11007 163.2
[M-H]- 246.11357 158.9
[M+NH4]+ 265.15467 173.3
[M+K]+ 286.08401 161.1
[M+H-H2O]+ 230.11811 149.4
[M+HCOO]- 292.11905 173.0
[M+CH3COO]- 306.13470 193.1
[M+Na-2H]- 268.09552 161.2
[M]+ 247.12030 156.5
[M]- 247.12140 156.5
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

patents stripe