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]+ 310.20128 176.5
[M+Na]+ 332.18322 180.0
[M-H]- 308.18672 179.0
[M+NH4]+ 327.22782 190.9
[M+K]+ 348.15716 178.8
[M+H-H2O]+ 292.19126 168.5
[M+HCOO]- 354.19220 198.5
[M+CH3COO]- 368.20785 209.7
[M+Na-2H]- 330.16867 177.6
[M]+ 309.19345 182.6
[M]- 309.19455 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.