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]+ 266.05785 158.2
[M+Na]+ 288.03979 167.3
[M-H]- 264.04329 164.2
[M+NH4]+ 283.08439 176.9
[M+K]+ 304.01373 163.5
[M+H-H2O]+ 248.04783 152.8
[M+HCOO]- 310.04877 172.7
[M+CH3COO]- 324.06442 170.6
[M+Na-2H]- 286.02524 158.9
[M]+ 265.05002 159.9
[M]- 265.05112 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.