CID 18606139

Rac-potassium (2r,3s)-3-(4-chlorophenyl)oxirane-2-carboxylate

Structural Information

Molecular Formula
C9H7ClO3
SMILES
C1=CC(=CC=C1[C@H]2[C@@H](O2)C(=O)O)Cl
InChI
InChI=1S/C9H7ClO3/c10-6-3-1-5(2-4-6)7-8(13-7)9(11)12/h1-4,7-8H,(H,11,12)/t7-,8+/m0/s1
InChIKey
AQTUCNUJOLMJMH-JGVFFNPUSA-N
Compound name
(2R,3S)-3-(4-chlorophenyl)oxirane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

198.00838 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.01566 133.4
[M+Na]+ 220.99760 144.6
[M-H]- 197.00110 140.9
[M+NH4]+ 216.04220 147.1
[M+K]+ 236.97154 141.5
[M+H-H2O]+ 181.00564 128.1
[M+HCOO]- 243.00658 151.4
[M+CH3COO]- 257.02223 182.8
[M+Na-2H]- 218.98305 139.8
[M]+ 198.00783 139.0
[M]- 198.00893 139.0
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

patents stripe