CID 69065

1,4-naphthalenedicarboxylic acid

Structural Information

Molecular Formula
C12H8O4
SMILES
C1=CC=C2C(=C1)C(=CC=C2C(=O)O)C(=O)O
InChI
InChI=1S/C12H8O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6H,(H,13,14)(H,15,16)
InChIKey
ABMFBCRYHDZLRD-UHFFFAOYSA-N
Compound name
naphthalene-1,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

25518
Patents

216.04225 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.04953 143.5
[M+Na]+ 239.03147 156.0
[M+NH4]+ 234.07607 150.8
[M+K]+ 255.00541 151.3
[M-H]- 215.03497 144.1
[M+Na-2H]- 237.01692 148.7
[M]+ 216.04170 145.2
[M]- 216.04280 145.2
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