CID 54174

Brn 3361718

Structural Information

Molecular Formula
C17H27NO4
SMILES
CCCCOC1=CC=C(C=C1)C(=O)OCCN(CC)CCO
InChI
InChI=1S/C17H27NO4/c1-3-5-13-21-16-8-6-15(7-9-16)17(20)22-14-11-18(4-2)10-12-19/h6-9,19H,3-5,10-14H2,1-2H3
InChIKey
KAUMHPBUKFASKC-UHFFFAOYSA-N
Compound name
2-[ethyl(2-hydroxyethyl)amino]ethyl 4-butoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.194 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.201276 176.5
[M+Na]+ 332.183218 180.0
[M-H]- 308.186724 179.0
[M+NH4]+ 327.227823 190.9
[M+K]+ 348.157158 178.8
[M+H-H2O]+ 292.191260 168.5
[M+HCOO]- 354.192201 198.5
[M+CH3COO]- 368.207851 209.7
[M+Na-2H]- 330.168666 177.6
[M]+ 309.19345142 182.6
[M]- 309.19454858 182.6
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

No patent data available for this compound.