CID 62554

Isophthalic anhydride

Structural Information

Molecular Formula
C8H4O3
SMILES
C1=CC2=CC(=C1)C(=O)OC2=O
InChI
InChI=1S/C8H4O3/c9-7-5-2-1-3-6(4-5)8(10)11-7/h1-4H
InChIKey
LNYYKKTXWBNIOO-UHFFFAOYSA-N
Compound name
3-oxabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2980
Patents

148.01604 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.023316 121.5
[M+Na]+ 171.005258 131.6
[M-H]- 147.008764 126.1
[M+NH4]+ 166.049863 143.5
[M+K]+ 186.979198 131.0
[M+H-H2O]+ 131.013300 116.7
[M+HCOO]- 193.014241 143.5
[M+CH3COO]- 207.029891 174.3
[M+Na-2H]- 168.990706 132.5
[M]+ 148.01549142 123.4
[M]- 148.01658858 123.4
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