CID 2754298

39600-31-2

Structural Information

Molecular Formula

C₁₄H₁₃NO₅

SMILES

CC1=NC(=CC2=CC(=C(C=C2)OC(=O)C)OC)C(=O)O1

InChI

InChI=1S/C14H13NO5/c1-8-15-11(14(17)19-8)6-10-4-5-12(20-9(2)16)13(7-10)18-3/h4-7H,1-3H3

InChIKey

VRLBAMQNHIJOSI-UHFFFAOYSA-N

Compound name

[2-methoxy-4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 275.07938 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	276.086656	158.2
[M+Na]+	298.068598	167.8
[M-H]-	274.072104	165.3
[M+NH4]+	293.113203	173.9
[M+K]+	314.042538	166.8
[M+H-H2O]+	258.076640	151.3
[M+HCOO]-	320.077581	180.4
[M+CH3COO]-	334.093231	197.2
[M+Na-2H]-	296.054046	160.0
[M]+	275.07883142	163.8
[M]-	275.07992858	163.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe