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
4
Annotation Hits

1
References

3320
Patents

181.97707 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.984346 129.9
[M+Na]+ 204.966288 142.3
[M-H]- 180.969794 136.2
[M+NH4]+ 200.010893 152.9
[M+K]+ 220.940228 139.6
[M+H-H2O]+ 164.974330 126.5
[M+HCOO]- 226.975271 149.6
[M+CH3COO]- 240.990921 177.7
[M+Na-2H]- 202.951736 136.9
[M]+ 181.97652142 134.3
[M]- 181.97761858 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