CID 96580

3-hydroxyphthalic anhydride

Structural Information

Molecular Formula
C8H4O4
SMILES
C1=CC2=C(C(=C1)O)C(=O)OC2=O
InChI
InChI=1S/C8H4O4/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3,9H
InChIKey
CCTOEAMRIIXGDJ-UHFFFAOYSA-N
Compound name
4-hydroxy-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

3320
Patents

164.01096 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.01824 125.6
[M+Na]+ 187.00018 136.6
[M-H]- 163.00368 130.6
[M+NH4]+ 182.04478 147.7
[M+K]+ 202.97412 135.5
[M+H-H2O]+ 147.00822 121.6
[M+HCOO]- 209.00916 148.6
[M+CH3COO]- 223.02481 173.5
[M+Na-2H]- 184.98563 132.9
[M]+ 164.01041 127.7
[M]- 164.01151 127.7
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

patents stripe