CID 11220413

404586-94-3

Structural Information

Molecular Formula
C18H25NO3
SMILES
CC(C)(C)OC1C2=CC=CC=C2C=CN1C(=O)OC(C)(C)C
InChI
InChI=1S/C18H25NO3/c1-17(2,3)21-15-14-10-8-7-9-13(14)11-12-19(15)16(20)22-18(4,5)6/h7-12,15H,1-6H3
InChIKey
RKFZTABXZXYIOJ-UHFFFAOYSA-N
Compound name
tert-butyl 1-[(2-methylpropan-2-yl)oxy]-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

63
Patents

303.18344 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.19072 174.5
[M+Na]+ 326.17266 181.2
[M-H]- 302.17616 177.4
[M+NH4]+ 321.21726 189.8
[M+K]+ 342.14660 179.2
[M+H-H2O]+ 286.18070 167.8
[M+HCOO]- 348.18164 189.8
[M+CH3COO]- 362.19729 205.4
[M+Na-2H]- 324.15811 179.6
[M]+ 303.18289 178.0
[M]- 303.18399 178.0
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.