CID 380473

Nsc666069

Structural Information

Molecular Formula

C₁₈H₂₈O₃

SMILES

C1=CC=C(C=C1)OCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C18H28O3/c19-18(20)15-11-6-4-2-1-3-5-7-12-16-21-17-13-9-8-10-14-17/h8-10,13-14H,1-7,11-12,15-16H2,(H,19,20)

InChIKey

GTXSPRZNTXKQPN-UHFFFAOYSA-N

Compound name

12-phenoxydodecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 292.20386 Da
Monoisotopic Mass: 5.7
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]+	293.21114	174.7
[M+Na]+	315.19308	177.6
[M-H]-	291.19658	175.0
[M+NH4]+	310.23768	189.1
[M+K]+	331.16702	174.0
[M+H-H2O]+	275.20112	167.0
[M+HCOO]-	337.20206	194.5
[M+CH3COO]-	351.21771	201.7
[M+Na-2H]-	313.17853	176.2
[M]+	292.20331	178.9
[M]-	292.20441	178.9

Literature stripe

literature stripe

Patent stripe

patents stripe