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

3966
Patents

362.17294 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.18022 186.4
[M+Na]+ 385.16216 191.9
[M-H]- 361.16566 192.2
[M+NH4]+ 380.20676 200.4
[M+K]+ 401.13610 191.9
[M+H-H2O]+ 345.17020 180.4
[M+HCOO]- 407.17114 200.8
[M+CH3COO]- 421.18679 217.0
[M+Na-2H]- 383.14761 186.4
[M]+ 362.17239 192.7
[M]- 362.17349 192.7
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