CID 68204

1209-84-3

Structural Information

Molecular Formula
C12H8O4
SMILES
C1=CC2=C(C(=C1)C(=O)O)C(=CC=C2)C(=O)O
InChI
InChI=1S/C12H8O4/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H,(H,13,14)(H,15,16)
InChIKey
HRRDCWDFRIJIQZ-UHFFFAOYSA-N
Compound name
naphthalene-1,8-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

28
References

19140
Patents

216.04225 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.04953 142.2
[M+Na]+ 239.03147 150.5
[M-H]- 215.03497 144.6
[M+NH4]+ 234.07607 160.3
[M+K]+ 255.00541 147.5
[M+H-H2O]+ 199.03951 136.7
[M+HCOO]- 261.04045 161.9
[M+CH3COO]- 275.05610 183.5
[M+Na-2H]- 237.01692 147.5
[M]+ 216.04170 142.2
[M]- 216.04280 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

literature stripe

Patent stripe

patents stripe