CID 5271194

Chembl162105

Structural Information

Molecular Formula

C₁₉H₂₅NO₄

SMILES

CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)C(=O)OC

InChI

InChI=1S/C19H25NO4/c1-15-14-18(24-20-15)8-6-4-3-5-7-13-23-17-11-9-16(10-12-17)19(21)22-2/h9-12,14H,3-8,13H2,1-2H3

InChIKey

POLCJSMXCDSYKV-UHFFFAOYSA-N

Compound name

methyl 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 331.17834 Da
Monoisotopic Mass: 4.7
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]+	332.18562	180.9
[M+Na]+	354.16756	186.9
[M-H]-	330.17106	186.4
[M+NH4]+	349.21216	193.9
[M+K]+	370.14150	185.0
[M+H-H2O]+	314.17560	172.2
[M+HCOO]-	376.17654	202.2
[M+CH3COO]-	390.19219	209.2
[M+Na-2H]-	352.15301	181.9
[M]+	331.17779	188.7
[M]-	331.17889	188.7

Literature stripe

literature stripe

Patent stripe

patents stripe