CID 32104

23824-12-6

Structural Information

Molecular Formula
C12H15NO4
SMILES
CN1CC(C2=C(C1C(=O)OC)C=CC(=C2)O)O
InChI
InChI=1S/C12H15NO4/c1-13-6-10(15)9-5-7(14)3-4-8(9)11(13)12(16)17-2/h3-5,10-11,14-15H,6H2,1-2H3
InChIKey
MEKWCZAUQSRYJM-UHFFFAOYSA-N
Compound name
methyl 4,6-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.10011 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.10739 151.1
[M+Na]+ 260.08933 159.2
[M-H]- 236.09283 151.9
[M+NH4]+ 255.13393 167.7
[M+K]+ 276.06327 156.6
[M+H-H2O]+ 220.09737 144.9
[M+HCOO]- 282.09831 167.2
[M+CH3COO]- 296.11396 188.7
[M+Na-2H]- 258.07478 154.2
[M]+ 237.09956 150.8
[M]- 237.10066 150.8
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.