CID 3124027

318465-71-3

Structural Information

Molecular Formula
C13H17NO4
SMILES
COC1=C(C=C2CN(CCC2=C1)CC(=O)O)OC
InChI
InChI=1S/C13H17NO4/c1-17-11-5-9-3-4-14(8-13(15)16)7-10(9)6-12(11)18-2/h5-6H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKey
KOKCWVXXMLKNQC-UHFFFAOYSA-N
Compound name
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

251.11575 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.123026 155.0
[M+Na]+ 274.104968 162.1
[M-H]- 250.108474 156.6
[M+NH4]+ 269.149573 171.3
[M+K]+ 290.078908 160.0
[M+H-H2O]+ 234.113010 148.0
[M+HCOO]- 296.113951 172.4
[M+CH3COO]- 310.129601 193.4
[M+Na-2H]- 272.090416 158.8
[M]+ 251.11520142 156.6
[M]- 251.11629858 156.6
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

patents stripe