CID 71608382

Chebi:234541

Structural Information

Molecular Formula
C9H9NO3
SMILES
C[C@@H]1C2=C(C(=CC(=C2)O)O)C(=O)N1
InChI
InChI=1S/C9H9NO3/c1-4-6-2-5(11)3-7(12)8(6)9(13)10-4/h2-4,11-12H,1H3,(H,10,13)/t4-/m1/s1
InChIKey
VYHRTGFITNDDIG-SCSAIBSYSA-N
Compound name
(3R)-5,7-dihydroxy-3-methyl-2,3-dihydroisoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.05824 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.065516 135.3
[M+Na]+ 202.047458 145.6
[M-H]- 178.050964 135.6
[M+NH4]+ 197.092063 155.6
[M+K]+ 218.021398 141.5
[M+H-H2O]+ 162.055500 130.7
[M+HCOO]- 224.056441 154.0
[M+CH3COO]- 238.072091 174.2
[M+Na-2H]- 200.032906 139.1
[M]+ 179.05769142 133.5
[M]- 179.05878858 133.5
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.