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

64
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

literature stripe

Patent stripe

patents stripe