CID 9859947

Upf-648

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
trans-(1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

225
Patents

257.98505 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.992326 142.2
[M+Na]+ 280.974268 153.3
[M-H]- 256.977774 148.3
[M+NH4]+ 276.018873 155.3
[M+K]+ 296.948208 147.3
[M+H-H2O]+ 240.982310 138.2
[M+HCOO]- 302.983251 155.0
[M+CH3COO]- 316.998901 194.1
[M+Na-2H]- 278.959716 144.5
[M]+ 257.98450142 148.1
[M]- 257.98559858 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