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

8
Patents

251.11575 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.12303 155.0
[M+Na]+ 274.10497 162.1
[M-H]- 250.10847 156.6
[M+NH4]+ 269.14957 171.3
[M+K]+ 290.07891 160.0
[M+H-H2O]+ 234.11301 148.0
[M+HCOO]- 296.11395 172.4
[M+CH3COO]- 310.12960 193.4
[M+Na-2H]- 272.09042 158.8
[M]+ 251.11520 156.6
[M]- 251.11630 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