CID 706052

379250-83-6

Structural Information

Molecular Formula
C13H13NO4
SMILES
CC1=C(C(=NO1)C)COC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C13H13NO4/c1-8-12(9(2)18-14-8)7-17-11-5-3-10(4-6-11)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)
InChIKey
FZZOXUGENAQGIJ-UHFFFAOYSA-N
Compound name
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

7
Patents

247.08446 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.09174 152.7
[M+Na]+ 270.07368 161.8
[M-H]- 246.07718 158.4
[M+NH4]+ 265.11828 168.7
[M+K]+ 286.04762 160.5
[M+H-H2O]+ 230.08172 145.8
[M+HCOO]- 292.08266 174.6
[M+CH3COO]- 306.09831 190.8
[M+Na-2H]- 268.05913 155.9
[M]+ 247.08391 157.1
[M]- 247.08501 157.1
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