CID 129318530

2731368-99-1

Structural Information

Molecular Formula
C16H26N2O4
SMILES
CCCOC1=C(C=C(C=C1)C(=O)OCC[N+](CC)(CC)[O-])N
InChI
InChI=1S/C16H26N2O4/c1-4-10-21-15-8-7-13(12-14(15)17)16(19)22-11-9-18(20,5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3
InChIKey
GGZYMHLVWIPXOF-UHFFFAOYSA-N
Compound name
2-(3-amino-4-propoxybenzoyl)oxy-N,N-diethylethanamine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.18927 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.196546 173.8
[M+Na]+ 333.178488 178.2
[M-H]- 309.181994 176.4
[M+NH4]+ 328.223093 187.9
[M+K]+ 349.152428 171.7
[M+H-H2O]+ 293.186530 171.5
[M+HCOO]- 355.187471 196.3
[M+CH3COO]- 369.203121 203.8
[M+Na-2H]- 331.163936 178.6
[M]+ 310.18872142 175.9
[M]- 310.18981858 175.9
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.