CID 13545117

5-isopropyl-3-phenylisoxazole-4-carboxylic acid

Structural Information

Molecular Formula
C13H13NO3
SMILES
CC(C)C1=C(C(=NO1)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H13NO3/c1-8(2)12-10(13(15)16)11(14-17-12)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,15,16)
InChIKey
PJYJBEPCUYDILW-UHFFFAOYSA-N
Compound name
3-phenyl-5-propan-2-yl-1,2-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.08954 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.09682 150.4
[M+Na]+ 254.07876 158.4
[M-H]- 230.08226 155.8
[M+NH4]+ 249.12336 166.7
[M+K]+ 270.05270 157.0
[M+H-H2O]+ 214.08680 143.5
[M+HCOO]- 276.08774 171.0
[M+CH3COO]- 290.10339 188.3
[M+Na-2H]- 252.06421 153.0
[M]+ 231.08899 152.3
[M]- 231.09009 152.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe