CID 212044

23824-36-4

Structural Information

Molecular Formula
C12H15NO4
SMILES
CCN1CC(C2=C(C1C(=O)O)C=CC(=C2)O)O
InChI
InChI=1S/C12H15NO4/c1-2-13-6-10(15)9-5-7(14)3-4-8(9)11(13)12(16)17/h3-5,10-11,14-15H,2,6H2,1H3,(H,16,17)
InChIKey
AEZYBASQRZFBDR-UHFFFAOYSA-N
Compound name
2-ethyl-4,6-dihydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.10011 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.10739 151.5
[M+Na]+ 260.08933 159.1
[M-H]- 236.09283 150.9
[M+NH4]+ 255.13393 167.3
[M+K]+ 276.06327 155.7
[M+H-H2O]+ 220.09737 145.6
[M+HCOO]- 282.09831 166.1
[M+CH3COO]- 296.11396 187.0
[M+Na-2H]- 258.07478 154.1
[M]+ 237.09956 149.5
[M]- 237.10066 149.5
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.