CID 604167

Methyl 1,4-dihydroxy-2-naphthoate

Structural Information

Molecular Formula
C12H10O4
SMILES
COC(=O)C1=C(C2=CC=CC=C2C(=C1)O)O
InChI
InChI=1S/C12H10O4/c1-16-12(15)9-6-10(13)7-4-2-3-5-8(7)11(9)14/h2-6,13-14H,1H3
InChIKey
CRMAPJSLKLVFBT-UHFFFAOYSA-N
Compound name
methyl 1,4-dihydroxynaphthalene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
Patents

218.0579 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.06518 143.4
[M+Na]+ 241.04712 152.7
[M-H]- 217.05062 146.2
[M+NH4]+ 236.09172 162.0
[M+K]+ 257.02106 149.8
[M+H-H2O]+ 201.05516 137.9
[M+HCOO]- 263.05610 163.9
[M+CH3COO]- 277.07175 183.9
[M+Na-2H]- 239.03257 149.2
[M]+ 218.05735 145.1
[M]- 218.05845 145.1
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