CID 11321881

1,5-naphthalenedicarboxylic acid

Structural Information

Molecular Formula
C12H8O4
SMILES
C1=CC2=C(C=CC=C2C(=O)O)C(=C1)C(=O)O
InChI
InChI=1S/C12H8O4/c13-11(14)9-5-1-3-7-8(9)4-2-6-10(7)12(15)16/h1-6H,(H,13,14)(H,15,16)
InChIKey
DFFZOPXDTCDZDP-UHFFFAOYSA-N
Compound name
naphthalene-1,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23012
Patents

216.04225 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.049526 142.2
[M+Na]+ 239.031468 150.5
[M-H]- 215.034974 144.6
[M+NH4]+ 234.076073 160.3
[M+K]+ 255.005408 147.5
[M+H-H2O]+ 199.039510 136.7
[M+HCOO]- 261.040451 161.9
[M+CH3COO]- 275.056101 183.5
[M+Na-2H]- 237.016916 147.5
[M]+ 216.04170142 142.2
[M]- 216.04279858 142.2
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