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

2404
Patents

314.1518 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.159076 174.3
[M+Na]+ 337.141018 181.3
[M-H]- 313.144524 178.5
[M+NH4]+ 332.185623 190.2
[M+K]+ 353.114958 178.5
[M+H-H2O]+ 297.149060 167.0
[M+HCOO]- 359.150001 194.5
[M+CH3COO]- 373.165651 209.2
[M+Na-2H]- 335.126466 175.9
[M]+ 314.15125142 180.6
[M]- 314.15234858 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