CID 3078420

121064-16-2

Structural Information

Molecular Formula
C16H22N2O
SMILES
CC(C)C(C1=NC(CC2=CC=CC=C21)(C)C)C(=O)N
InChI
InChI=1S/C16H22N2O/c1-10(2)13(15(17)19)14-12-8-6-5-7-11(12)9-16(3,4)18-14/h5-8,10,13H,9H2,1-4H3,(H2,17,19)
InChIKey
DHWHZERJGFFUTA-UHFFFAOYSA-N
Compound name
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.17322 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.180496 162.5
[M+Na]+ 281.162438 168.8
[M-H]- 257.165944 164.9
[M+NH4]+ 276.207043 180.6
[M+K]+ 297.136378 165.9
[M+H-H2O]+ 241.170480 155.8
[M+HCOO]- 303.171421 179.7
[M+CH3COO]- 317.187071 202.7
[M+Na-2H]- 279.147886 164.7
[M]+ 258.17267142 161.0
[M]- 258.17376858 161.0
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.