CID 474515

1,4-naphthalenedipropanoic acid

Structural Information

Molecular Formula
C16H16O4
SMILES
C1=CC=C2C(=CC=C(C2=C1)CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C16H16O4/c17-15(18)9-7-11-5-6-12(8-10-16(19)20)14-4-2-1-3-13(11)14/h1-6H,7-10H2,(H,17,18)(H,19,20)
InChIKey
AMUCOYPKTLXIST-UHFFFAOYSA-N
Compound name
3-[4-(2-carboxyethyl)naphthalen-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

272.10486 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.11214 161.1
[M+Na]+ 295.09408 167.5
[M-H]- 271.09758 162.6
[M+NH4]+ 290.13868 176.8
[M+K]+ 311.06802 163.6
[M+H-H2O]+ 255.10212 154.7
[M+HCOO]- 317.10306 179.3
[M+CH3COO]- 331.11871 195.5
[M+Na-2H]- 293.07953 164.1
[M]+ 272.10431 162.4
[M]- 272.10541 162.4
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

No patent data available for this compound.