CID 165766765

2803863-23-0

Structural Information

Molecular Formula
C14H15NO3
SMILES
CC(C)(C)OC(=O)C1=CC2=C(C=C1)C(=O)NC=C2
InChI
InChI=1S/C14H15NO3/c1-14(2,3)18-13(17)10-4-5-11-9(8-10)6-7-15-12(11)16/h4-8H,1-3H3,(H,15,16)
InChIKey
CGJPQOCOUVEFMO-UHFFFAOYSA-N
Compound name
tert-butyl 1-oxo-2H-isoquinoline-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.1052 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.11248 154.3
[M+Na]+ 268.09442 163.1
[M-H]- 244.09792 156.6
[M+NH4]+ 263.13902 171.1
[M+K]+ 284.06836 159.7
[M+H-H2O]+ 228.10246 148.0
[M+HCOO]- 290.10340 172.7
[M+CH3COO]- 304.11905 190.6
[M+Na-2H]- 266.07987 161.0
[M]+ 245.10465 155.9
[M]- 245.10575 155.9
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

No patent data available for this compound.