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]+ 180.06552 135.3
[M+Na]+ 202.04746 145.6
[M-H]- 178.05096 135.6
[M+NH4]+ 197.09206 155.6
[M+K]+ 218.02140 141.5
[M+H-H2O]+ 162.05550 130.7
[M+HCOO]- 224.05644 154.0
[M+CH3COO]- 238.07209 174.2
[M+Na-2H]- 200.03291 139.1
[M]+ 179.05769 133.5
[M]- 179.05879 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.