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]+ 199.015656 133.4
[M+Na]+ 220.997598 144.6
[M-H]- 197.001104 140.9
[M+NH4]+ 216.042203 147.1
[M+K]+ 236.971538 141.5
[M+H-H2O]+ 181.005640 128.1
[M+HCOO]- 243.006581 151.4
[M+CH3COO]- 257.022231 182.8
[M+Na-2H]- 218.983046 139.8
[M]+ 198.00783142 139.0
[M]- 198.00892858 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