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

literature stripe

Patent stripe

patents stripe