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

121
Patents

298.1205 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12778 169.2
[M+Na]+ 321.10972 174.7
[M-H]- 297.11322 172.9
[M+NH4]+ 316.15432 182.5
[M+K]+ 337.08366 170.4
[M+H-H2O]+ 281.11776 161.6
[M+HCOO]- 343.11870 188.4
[M+CH3COO]- 357.13435 199.7
[M+Na-2H]- 319.09517 170.4
[M]+ 298.11995 169.8
[M]- 298.12105 169.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe