CID 5280716

2-(acetamidomethylene)-3-(hydroxymethyl)succinate

Structural Information

Molecular Formula
C8H11NO6
SMILES
CC(=O)N/C=C(/C(CO)C(=O)O)\C(=O)O
InChI
InChI=1S/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/b5-2-
InChIKey
BHXUWJPOOLFBAP-DJWKRKHSSA-N
Compound name
(2Z)-2-(acetamidomethylidene)-3-(hydroxymethyl)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

217.05864 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.06592 145.7
[M+Na]+ 240.04786 149.7
[M-H]- 216.05136 141.6
[M+NH4]+ 235.09246 161.0
[M+K]+ 256.02180 149.5
[M+H-H2O]+ 200.05590 140.5
[M+HCOO]- 262.05684 162.5
[M+CH3COO]- 276.07249 183.0
[M+Na-2H]- 238.03331 144.2
[M]+ 217.05809 143.6
[M]- 217.05919 143.6
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