CID 70998

Trimellitic anhydride chloride

Structural Information

Molecular Formula
C9H3ClO4
SMILES
C1=CC2=C(C=C1C(=O)Cl)C(=O)OC2=O
InChI
InChI=1S/C9H3ClO4/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H
InChIKey
NJMOHBDCGXJLNJ-UHFFFAOYSA-N
Compound name
1,3-dioxo-2-benzofuran-5-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

8994
Patents

209.97198 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.979256 136.2
[M+Na]+ 232.961198 148.0
[M-H]- 208.964704 142.4
[M+NH4]+ 228.005803 157.8
[M+K]+ 248.935138 145.5
[M+H-H2O]+ 192.969240 132.6
[M+HCOO]- 254.970181 154.9
[M+CH3COO]- 268.985831 182.9
[M+Na-2H]- 230.946646 141.6
[M]+ 209.97143142 141.1
[M]- 209.97252858 141.1
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