CID 57353403

Schembl11088048

Structural Information

Molecular Formula
C9H13NO5
SMILES
CC(=CC(=O)C)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C9H13NO5/c1-5(3-6(2)11)10-7(9(14)15)4-8(12)13/h3,7,10H,4H2,1-2H3,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKey
XCDOOMMEIPTRTR-ZETCQYMHSA-N
Compound name
(2S)-2-(4-oxopent-2-en-2-ylamino)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

215.07938 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.086656 147.2
[M+Na]+ 238.068598 151.3
[M-H]- 214.072104 144.3
[M+NH4]+ 233.113203 163.3
[M+K]+ 254.042538 151.0
[M+H-H2O]+ 198.076640 141.9
[M+HCOO]- 260.077581 165.0
[M+CH3COO]- 274.093231 186.6
[M+Na-2H]- 236.054046 145.7
[M]+ 215.07883142 146.0
[M]- 215.07992858 146.0
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

patents stripe