CID 40747

Menadiol dibutyrate

Structural Information

Molecular Formula
C19H22O4
SMILES
CCCC(=O)OC1=CC(=C(C2=CC=CC=C21)OC(=O)CCC)C
InChI
InChI=1S/C19H22O4/c1-4-8-17(20)22-16-12-13(3)19(23-18(21)9-5-2)15-11-7-6-10-14(15)16/h6-7,10-12H,4-5,8-9H2,1-3H3
InChIKey
TUWJQNVAGYRRHA-UHFFFAOYSA-N
Compound name
(4-butanoyloxy-3-methylnaphthalen-1-yl) butanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1788
Patents

314.1518 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15908 173.8
[M+Na]+ 337.14102 186.4
[M+NH4]+ 332.18562 180.7
[M+K]+ 353.11496 179.6
[M-H]- 313.14452 175.4
[M+Na-2H]- 335.12647 178.2
[M]+ 314.15125 176.0
[M]- 314.15235 176.0
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