CID 5288525

3-(4-hydroxyphenyl)-4,5-dihydro-5-isoxazole-acetic acid methyl ester

Structural Information

Molecular Formula
C12H13NO4
SMILES
COC(=O)C[C@H]1CC(=NO1)C2=CC=C(C=C2)O
InChI
InChI=1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3/t10-/m1/s1
InChIKey
AIXMJTYHQHQJLU-SNVBAGLBSA-N
Compound name
methyl 2-[(5R)-3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

48
References

700
Patents

235.08446 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09174 150.0
[M+Na]+ 258.07368 157.7
[M-H]- 234.07718 155.1
[M+NH4]+ 253.11828 166.2
[M+K]+ 274.04762 156.7
[M+H-H2O]+ 218.08172 143.0
[M+HCOO]- 280.08266 170.8
[M+CH3COO]- 294.09831 186.3
[M+Na-2H]- 256.05913 153.5
[M]+ 235.08391 152.1
[M]- 235.08501 152.1
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