CID 33174

25800-54-8

Structural Information

Molecular Formula
C15H22N2O3
SMILES
CCN(CC)C(=O)CC(C(=O)O)NCC1=CC=CC=C1
InChI
InChI=1S/C15H22N2O3/c1-3-17(4-2)14(18)10-13(15(19)20)16-11-12-8-6-5-7-9-12/h5-9,13,16H,3-4,10-11H2,1-2H3,(H,19,20)
InChIKey
UMLACCFXXBMTNJ-UHFFFAOYSA-N
Compound name
2-(benzylamino)-4-(diethylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.16306 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.17034 168.2
[M+Na]+ 301.15228 170.6
[M-H]- 277.15578 170.8
[M+NH4]+ 296.19688 182.9
[M+K]+ 317.12622 169.8
[M+H-H2O]+ 261.16032 160.4
[M+HCOO]- 323.16126 189.8
[M+CH3COO]- 337.17691 206.5
[M+Na-2H]- 299.13773 168.8
[M]+ 278.16251 169.0
[M]- 278.16361 169.0
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.