CID 67044

4-chlorophthalic anhydride

Structural Information

Molecular Formula
C8H3ClO3
SMILES
C1=CC2=C(C=C1Cl)C(=O)OC2=O
InChI
InChI=1S/C8H3ClO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H
InChIKey
BTTRMCQEPDPCPA-UHFFFAOYSA-N
Compound name
5-chloro-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3088
Patents

181.97707 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.98435 129.9
[M+Na]+ 204.96629 142.3
[M-H]- 180.96979 136.2
[M+NH4]+ 200.01089 152.9
[M+K]+ 220.94023 139.6
[M+H-H2O]+ 164.97433 126.5
[M+HCOO]- 226.97527 149.6
[M+CH3COO]- 240.99092 177.7
[M+Na-2H]- 202.95174 136.9
[M]+ 181.97652 134.3
[M]- 181.97762 134.3
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