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

1795
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 174.3
[M+Na]+ 337.14102 181.3
[M-H]- 313.14452 178.5
[M+NH4]+ 332.18562 190.2
[M+K]+ 353.11496 178.5
[M+H-H2O]+ 297.14906 167.0
[M+HCOO]- 359.15000 194.5
[M+CH3COO]- 373.16565 209.2
[M+Na-2H]- 335.12647 175.9
[M]+ 314.15125 180.6
[M]- 314.15235 180.6
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