CID 168300893

(3as,5r,6as)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3ah-cyclopenta[d][1,2]oxazole-5-carboxylic acid

Structural Information

Molecular Formula
C13H12ClNO3
SMILES
C1[C@H](C[C@H]2[C@@H]1C(=NO2)C3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C13H12ClNO3/c14-9-3-1-7(2-4-9)12-10-5-8(13(16)17)6-11(10)18-15-12/h1-4,8,10-11H,5-6H2,(H,16,17)/t8-,10-,11+/m1/s1
InChIKey
QOXMGHPENGRQFZ-IEBDPFPHSA-N
Compound name
(3aS,5R,6aS)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

265.05057 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.057846 158.2
[M+Na]+ 288.039788 167.3
[M-H]- 264.043294 164.2
[M+NH4]+ 283.084393 176.9
[M+K]+ 304.013728 163.5
[M+H-H2O]+ 248.047830 152.8
[M+HCOO]- 310.048771 172.7
[M+CH3COO]- 324.064421 170.6
[M+Na-2H]- 286.025236 158.9
[M]+ 265.05002142 159.9
[M]- 265.05111858 159.9
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

No patent data available for this compound.