CID 320322

1-carboxysalsoline

Structural Information

Molecular Formula
C12H15NO4
SMILES
CC1(C2=CC(=C(C=C2CCN1)O)OC)C(=O)O
InChI
InChI=1S/C12H15NO4/c1-12(11(15)16)8-6-10(17-2)9(14)5-7(8)3-4-13-12/h5-6,13-14H,3-4H2,1-2H3,(H,15,16)
InChIKey
CJEFWISJWQNPSZ-UHFFFAOYSA-N
Compound name
6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

237.10011 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.10739 151.8
[M+Na]+ 260.08933 159.5
[M-H]- 236.09283 151.1
[M+NH4]+ 255.13393 169.4
[M+K]+ 276.06327 156.3
[M+H-H2O]+ 220.09737 146.4
[M+HCOO]- 282.09831 166.4
[M+CH3COO]- 296.11396 185.3
[M+Na-2H]- 258.07478 156.3
[M]+ 237.09956 149.8
[M]- 237.10066 149.8
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

No patent data available for this compound.