CID 3593471

25178-60-3

Structural Information

Molecular Formula

C₁₈H₁₄O₄

SMILES

C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2CC(=O)O)CC(=O)O

InChI

InChI=1S/C18H14O4/c19-17(20)9-15-11-5-1-2-6-12(11)16(10-18(21)22)14-8-4-3-7-13(14)15/h1-8H,9-10H2,(H,19,20)(H,21,22)

InChIKey

BBDHEBFBEPYAMC-UHFFFAOYSA-N

Compound name

2-[10-(carboxymethyl)anthracen-9-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 294.0892 Da
Monoisotopic Mass: 3.9
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]+	295.096476	164.4
[M+Na]+	317.078418	172.9
[M-H]-	293.081924	167.6
[M+NH4]+	312.123023	180.3
[M+K]+	333.052358	168.0
[M+H-H2O]+	277.086460	157.5
[M+HCOO]-	339.087401	182.9
[M+CH3COO]-	353.103051	200.5
[M+Na-2H]-	315.063866	169.8
[M]+	294.08865142	166.9
[M]-	294.08974858	166.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe