CID 15883776

3,6-dichlorotrimellitic anhydride

Structural Information

Molecular Formula
C9H2Cl2O5
SMILES
C1=C(C(=C2C(=C1Cl)C(=O)OC2=O)Cl)C(=O)O
InChI
InChI=1S/C9H2Cl2O5/c10-3-1-2(7(12)13)6(11)5-4(3)8(14)16-9(5)15/h1H,(H,12,13)
InChIKey
OCUQMPDZMXSVFG-UHFFFAOYSA-N
Compound name
4,7-dichloro-1,3-dioxo-2-benzofuran-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

259.92792 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.93520 144.6
[M+Na]+ 282.91714 157.8
[M-H]- 258.92064 149.5
[M+NH4]+ 277.96174 164.4
[M+K]+ 298.89108 153.9
[M+H-H2O]+ 242.92518 142.6
[M+HCOO]- 304.92612 156.9
[M+CH3COO]- 318.94177 190.0
[M+Na-2H]- 280.90259 147.8
[M]+ 259.92737 151.1
[M]- 259.92847 151.1
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

patents stripe