CID 719711

Methyl (4s,5s)-dihydro-5-methyl-2-phenyl-4-oxazolecarboxylate

Structural Information

Molecular Formula
C12H13NO3
SMILES
C[C@H]1[C@H](N=C(O1)C2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C12H13NO3/c1-8-10(12(14)15-2)13-11(16-8)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10-/m0/s1
InChIKey
YBKQIWQAEPMIFG-WPRPVWTQSA-N
Compound name
methyl (4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

219.08954 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09682 146.6
[M+Na]+ 242.07876 154.9
[M-H]- 218.08226 153.0
[M+NH4]+ 237.12336 164.2
[M+K]+ 258.05270 154.2
[M+H-H2O]+ 202.08680 139.6
[M+HCOO]- 264.08774 168.7
[M+CH3COO]- 278.10339 186.6
[M+Na-2H]- 240.06421 150.4
[M]+ 219.08899 149.1
[M]- 219.09009 149.1
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