CID 9859947

213400-34-1

Structural Information

Molecular Formula
C11H8Cl2O3
SMILES
C1[C@@H]([C@H]1C(=O)O)C(=O)C2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C11H8Cl2O3/c12-8-2-1-5(3-9(8)13)10(14)6-4-7(6)11(15)16/h1-3,6-7H,4H2,(H,15,16)/t6-,7-/m0/s1
InChIKey
ZBRKMOHDGFGXLN-BQBZGAKWSA-N
Compound name
(1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

163
Patents

257.98505 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.99233 142.2
[M+Na]+ 280.97427 153.3
[M-H]- 256.97777 148.3
[M+NH4]+ 276.01887 155.3
[M+K]+ 296.94821 147.3
[M+H-H2O]+ 240.98231 138.2
[M+HCOO]- 302.98325 155.0
[M+CH3COO]- 316.99890 194.1
[M+Na-2H]- 278.95972 144.5
[M]+ 257.98450 148.1
[M]- 257.98560 148.1
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