CID 3048777

O-trichloroacroylsalicylic acid

Structural Information

Molecular Formula
C10H5Cl3O4
SMILES
C1=CC=C(C(=C1)C(=O)O)OC(=O)C(=C(Cl)Cl)Cl
InChI
InChI=1S/C10H5Cl3O4/c11-7(8(12)13)10(16)17-6-4-2-1-3-5(6)9(14)15/h1-4H,(H,14,15)
InChIKey
YDBGLAWPVCIXEA-UHFFFAOYSA-N
Compound name
2-(2,3,3-trichloroprop-2-enoyloxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.92535 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.93263 149.4
[M+Na]+ 316.91457 158.0
[M-H]- 292.91807 150.8
[M+NH4]+ 311.95917 165.4
[M+K]+ 332.88851 152.9
[M+H-H2O]+ 276.92261 147.1
[M+HCOO]- 338.92355 155.4
[M+CH3COO]- 352.93920 194.4
[M+Na-2H]- 314.90002 149.8
[M]+ 293.92480 153.0
[M]- 293.92590 153.0
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

No patent data available for this compound.