CID 3069337

Cor 28 14

Structural Information

Molecular Formula
C21H27NO4
SMILES
CC1=CC(=C(C=C1O)C(C)C)OCCNCC2COC3=CC=CC=C3O2
InChI
InChI=1S/C21H27NO4/c1-14(2)17-11-18(23)15(3)10-21(17)24-9-8-22-12-16-13-25-19-6-4-5-7-20(19)26-16/h4-7,10-11,14,16,22-23H,8-9,12-13H2,1-3H3
InChIKey
PEJADIIUCHEIBG-UHFFFAOYSA-N
Compound name
4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethoxy]-2-methyl-5-propan-2-ylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

357.194 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.201276 189.3
[M+Na]+ 380.183218 194.1
[M-H]- 356.186724 196.2
[M+NH4]+ 375.227823 199.5
[M+K]+ 396.157158 192.6
[M+H-H2O]+ 340.191260 180.3
[M+HCOO]- 402.192201 205.4
[M+CH3COO]- 416.207851 218.3
[M+Na-2H]- 378.168666 192.1
[M]+ 357.19345142 192.1
[M]- 357.19454858 192.1
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