CID 122613414

Schembl18141603

Structural Information

Molecular Formula

C₁₉H₃₈O₄

SMILES

CCCCCCCCCCCCCCCOCCOCC(=O)O

InChI

InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16-17-23-18-19(20)21/h2-18H2,1H3,(H,20,21)

InChIKey

WLLWSKLQCVTLLJ-UHFFFAOYSA-N

Compound name

2-(2-pentadecoxyethoxy)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 330.277 Da
Monoisotopic Mass: 6.7
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]+	331.284276	189.0
[M+Na]+	353.266218	190.3
[M-H]-	329.269724	185.3
[M+NH4]+	348.310823	202.2
[M+K]+	369.240158	187.5
[M+H-H2O]+	313.274260	181.7
[M+HCOO]-	375.275201	207.1
[M+CH3COO]-	389.290851	211.2
[M+Na-2H]-	351.251666	187.5
[M]+	330.27645142	197.8
[M]-	330.27754858	197.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe