CID 84621

Aminaftone

Structural Information

Molecular Formula
C18H15NO4
SMILES
CC1=C(C2=CC=CC=C2C(=C1OC(=O)C3=CC=C(C=C3)N)O)O
InChI
InChI=1S/C18H15NO4/c1-10-15(20)13-4-2-3-5-14(13)16(21)17(10)23-18(22)11-6-8-12(19)9-7-11/h2-9,20-21H,19H2,1H3
InChIKey
YLMPBJUYFTWHKJ-UHFFFAOYSA-N
Compound name
(1,4-dihydroxy-3-methylnaphthalen-2-yl) 4-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

21
References

48
Patents

309.1001 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.107376 170.3
[M+Na]+ 332.089318 178.9
[M-H]- 308.092824 175.8
[M+NH4]+ 327.133923 184.4
[M+K]+ 348.063258 174.3
[M+H-H2O]+ 292.097360 162.6
[M+HCOO]- 354.098301 190.2
[M+CH3COO]- 368.113951 205.5
[M+Na-2H]- 330.074766 173.2
[M]+ 309.09955142 170.5
[M]- 309.10064858 170.5
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