CID 212062

1-isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-4,6-dihydroxy-2-methyl-, cis-

Structural Information

Molecular Formula
C11H13NO4
SMILES
CN1C[C@H](C2=C([C@H]1C(=O)O)C=CC(=C2)O)O
InChI
InChI=1S/C11H13NO4/c1-12-5-9(14)8-4-6(13)2-3-7(8)10(12)11(15)16/h2-4,9-10,13-14H,5H2,1H3,(H,15,16)/t9-,10+/m1/s1
InChIKey
VSSKFNRRWHWEJV-ZJUUUORDSA-N
Compound name
(1S,4S)-4,6-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.08446 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09174 147.4
[M+Na]+ 246.07368 158.5
[M+NH4]+ 241.11828 153.9
[M+K]+ 262.04762 154.6
[M-H]- 222.07718 146.9
[M+Na-2H]- 244.05913 149.9
[M]+ 223.08391 148.5
[M]- 223.08501 148.5
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.