CID 7157228

(3s-cis)-(+)-2,3-dihydro-7a-methyl-3-phenylpyrrolo[2,1-b]oxazol-5(7ah)-one

Structural Information

Molecular Formula
C13H13NO2
SMILES
C[C@@]12C=CC(=O)N1[C@H](CO2)C3=CC=CC=C3
InChI
InChI=1S/C13H13NO2/c1-13-8-7-12(15)14(13)11(9-16-13)10-5-3-2-4-6-10/h2-8,11H,9H2,1H3/t11-,13-/m1/s1
InChIKey
UFQSRYWJCHFOQX-DGCLKSJQSA-N
Compound name
(3S,7aR)-7a-methyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

215.09464 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.10192 145.4
[M+Na]+ 238.08386 154.9
[M-H]- 214.08736 153.0
[M+NH4]+ 233.12846 168.0
[M+K]+ 254.05780 152.8
[M+H-H2O]+ 198.09190 139.6
[M+HCOO]- 260.09284 167.2
[M+CH3COO]- 274.10849 159.6
[M+Na-2H]- 236.06931 150.1
[M]+ 215.09409 146.1
[M]- 215.09519 146.1
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