CID 3025399

3-(4-allyl-2-((isopropylamino)methyl)-6-methoxyphenoxy)-1,3-propanediol

Structural Information

Molecular Formula
C17H27NO4
SMILES
CC(C)NCC1=C(C(=CC(=C1)CC=C)OC)OC(CCO)O
InChI
InChI=1S/C17H27NO4/c1-5-6-13-9-14(11-18-12(2)3)17(15(10-13)21-4)22-16(20)7-8-19/h5,9-10,12,16,18-20H,1,6-8,11H2,2-4H3
InChIKey
XRIXABGUVFAYJA-UHFFFAOYSA-N
Compound name
1-[2-methoxy-6-[(propan-2-ylamino)methyl]-4-prop-2-enylphenoxy]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.194 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.201276 176.0
[M+Na]+ 332.183218 180.4
[M-H]- 308.186724 176.3
[M+NH4]+ 327.227823 189.4
[M+K]+ 348.157158 177.6
[M+H-H2O]+ 292.191260 169.0
[M+HCOO]- 354.192201 194.9
[M+CH3COO]- 368.207851 208.1
[M+Na-2H]- 330.168666 174.7
[M]+ 309.19345142 179.2
[M]- 309.19454858 179.2
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

No patent data available for this compound.