CID 139595050

Dtxsid201028685

Structural Information

Molecular Formula
C13H15NO5
SMILES
CC1=C(C(=CC=C1)C)N([C@H](C)C(=O)O)C(=O)C(=O)O
InChI
InChI=1S/C13H15NO5/c1-7-5-4-6-8(2)10(7)14(9(3)12(16)17)11(15)13(18)19/h4-6,9H,1-3H3,(H,16,17)(H,18,19)/t9-/m1/s1
InChIKey
GFUCPENVJSCPOD-SECBINFHSA-N
Compound name
(2R)-2-(2,6-dimethyl-N-oxaloanilino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

265.09503 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.102306 157.1
[M+Na]+ 288.084248 162.7
[M-H]- 264.087754 159.7
[M+NH4]+ 283.128853 172.5
[M+K]+ 304.058188 162.8
[M+H-H2O]+ 248.092290 151.0
[M+HCOO]- 310.093231 176.6
[M+CH3COO]- 324.108881 199.4
[M+Na-2H]- 286.069696 155.8
[M]+ 265.09448142 158.5
[M]- 265.09557858 158.5
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.