CID 6750

Propyl isome

Structural Information

Molecular Formula

C₂₀H₂₆O₆

SMILES

CCCOC(=O)C1C(CC2=CC3=C(C=C2C1C(=O)OCCC)OCO3)C

InChI

InChI=1S/C20H26O6/c1-4-6-23-19(21)17-12(3)8-13-9-15-16(26-11-25-15)10-14(13)18(17)20(22)24-7-5-2/h9-10,12,17-18H,4-8,11H2,1-3H3

InChIKey

UEKQGZQLUMSLNW-UHFFFAOYSA-N

Compound name

dipropyl 7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 3471
Patents: 362.17294 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	363.180216	186.4
[M+Na]+	385.162158	191.9
[M-H]-	361.165664	192.2
[M+NH4]+	380.206763	200.4
[M+K]+	401.136098	191.9
[M+H-H2O]+	345.170200	180.4
[M+HCOO]-	407.171141	200.8
[M+CH3COO]-	421.186791	217.0
[M+Na-2H]-	383.147606	186.4
[M]+	362.17239142	192.7
[M]-	362.17348858	192.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe