CID 202954

4-chloronaphthalic acid

Structural Information

Molecular Formula
C12H7ClO4
SMILES
C1=CC2=C(C=CC(=C2C(=C1)C(=O)O)C(=O)O)Cl
InChI
InChI=1S/C12H7ClO4/c13-9-5-4-8(12(16)17)10-6(9)2-1-3-7(10)11(14)15/h1-5H,(H,14,15)(H,16,17)
InChIKey
OESMXMMJMGTCAJ-UHFFFAOYSA-N
Compound name
4-chloronaphthalene-1,8-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

250.00328 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.01056 146.6
[M+Na]+ 272.99250 156.6
[M-H]- 248.99600 149.3
[M+NH4]+ 268.03710 164.6
[M+K]+ 288.96644 152.0
[M+H-H2O]+ 233.00054 142.4
[M+HCOO]- 295.00148 161.9
[M+CH3COO]- 309.01713 188.5
[M+Na-2H]- 270.97795 151.0
[M]+ 250.00273 149.3
[M]- 250.00383 149.3
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