CID 4064341

93878-05-8

Structural Information

Molecular Formula

C₁₈H₁₈O₄

SMILES

C1=CC(=CC=C1CCC2=CC=C(C=C2)CC(=O)O)CC(=O)O

InChI

InChI=1S/C18H18O4/c19-17(20)11-15-7-3-13(4-8-15)1-2-14-5-9-16(10-6-14)12-18(21)22/h3-10H,1-2,11-12H2,(H,19,20)(H,21,22)

InChIKey

AVKKQLQNLSEZBE-UHFFFAOYSA-N

Compound name

2-[4-[2-[4-(carboxymethyl)phenyl]ethyl]phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 298.1205 Da
Monoisotopic Mass: 3.1
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]+	299.127776	169.2
[M+Na]+	321.109718	174.7
[M-H]-	297.113224	172.9
[M+NH4]+	316.154323	182.5
[M+K]+	337.083658	170.4
[M+H-H2O]+	281.117760	161.6
[M+HCOO]-	343.118701	188.4
[M+CH3COO]-	357.134351	199.7
[M+Na-2H]-	319.095166	170.4
[M]+	298.11995142	169.8
[M]-	298.12104858	169.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe