CID 5271215

Schembl11033028

Structural Information

Molecular Formula

C₁₉H₂₅NO₄

SMILES

CC1=NOC(=C1)CCCCCCCCOC2=CC=C(C=C2)C(=O)O

InChI

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

InChIKey

SCKSIWFBQNPNST-UHFFFAOYSA-N

Compound name

4-[8-(3-methyl-1,2-oxazol-5-yl)octoxy]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 331.17834 Da
Monoisotopic Mass: 5.0
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	186.3
[M-H]-	330.17106	185.0
[M+NH4]+	349.21216	193.0
[M+K]+	370.14150	183.6
[M+H-H2O]+	314.17560	172.4
[M+HCOO]-	376.17654	200.6
[M+CH3COO]-	390.19219	207.4
[M+Na-2H]-	352.15301	181.5
[M]+	331.17779	186.9
[M]-	331.17889	186.9

Literature stripe

literature stripe

Patent stripe

patents stripe