CID 176454324

Chebi:234542

Structural Information

Molecular Formula
C9H8ClNO3
SMILES
C[C@@H]1C2=C(C(=CC(=C2Cl)O)O)C(=O)N1
InChI
InChI=1S/C9H8ClNO3/c1-3-6-7(9(14)11-3)4(12)2-5(13)8(6)10/h2-3,12-13H,1H3,(H,11,14)/t3-/m1/s1
InChIKey
QGXJQMUFPNPPRI-GSVOUGTGSA-N
Compound name
(3R)-4-chloro-5,7-dihydroxy-3-methyl-2,3-dihydroisoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.01927 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.02655 141.4
[M+Na]+ 236.00849 153.3
[M-H]- 212.01199 141.9
[M+NH4]+ 231.05309 161.5
[M+K]+ 251.98243 147.5
[M+H-H2O]+ 196.01653 137.9
[M+HCOO]- 258.01747 155.5
[M+CH3COO]- 272.03312 179.4
[M+Na-2H]- 233.99394 144.1
[M]+ 213.01872 141.9
[M]- 213.01982 141.9
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.