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]+ 266.10231 157.1
[M+Na]+ 288.08425 162.7
[M-H]- 264.08775 159.7
[M+NH4]+ 283.12885 172.5
[M+K]+ 304.05819 162.8
[M+H-H2O]+ 248.09229 151.0
[M+HCOO]- 310.09323 176.6
[M+CH3COO]- 324.10888 199.4
[M+Na-2H]- 286.06970 155.8
[M]+ 265.09448 158.5
[M]- 265.09558 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.