CID 24812799

Ptiq

Structural Information

Molecular Formula
C13H17NO3
SMILES
CCC(=O)N1CCC2=CC(=C(C=C2C1)O)OC
InChI
InChI=1S/C13H17NO3/c1-3-13(16)14-5-4-9-7-12(17-2)11(15)6-10(9)8-14/h6-7,15H,3-5,8H2,1-2H3
InChIKey
BEDYMEDICHGLSE-UHFFFAOYSA-N
Compound name
1-(7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

41
Patents

235.12085 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.12813 152.5
[M+Na]+ 258.11007 159.8
[M-H]- 234.11357 154.2
[M+NH4]+ 253.15467 169.7
[M+K]+ 274.08401 157.2
[M+H-H2O]+ 218.11811 145.8
[M+HCOO]- 280.11905 169.7
[M+CH3COO]- 294.13470 190.6
[M+Na-2H]- 256.09552 156.2
[M]+ 235.12030 152.5
[M]- 235.12140 152.5
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