CID 15748513

628324-79-8

Structural Information

Molecular Formula
C12H15NO3
SMILES
CCC1=C(C(=CC=C1)CC)NC(=O)C(=O)O
InChI
InChI=1S/C12H15NO3/c1-3-8-6-5-7-9(4-2)10(8)13-11(14)12(15)16/h5-7H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
WZXKAAQQMJMXTC-UHFFFAOYSA-N
Compound name
2-(2,6-diethylanilino)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

221.1052 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11248 149.4
[M+Na]+ 244.09442 156.1
[M-H]- 220.09792 151.9
[M+NH4]+ 239.13902 167.1
[M+K]+ 260.06836 154.0
[M+H-H2O]+ 204.10246 143.3
[M+HCOO]- 266.10340 171.6
[M+CH3COO]- 280.11905 189.8
[M+Na-2H]- 242.07987 151.9
[M]+ 221.10465 150.0
[M]- 221.10575 150.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.