CID 83788

13880-05-2

Structural Information

Molecular Formula
C7H13NO4
SMILES
C=CC(=O)NC(CO)(CO)CO
InChI
InChI=1S/C7H13NO4/c1-2-6(12)8-7(3-9,4-10)5-11/h2,9-11H,1,3-5H2,(H,8,12)
InChIKey
MVBJSQCJPSRKSW-UHFFFAOYSA-N
Compound name
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

4789
Patents

175.08446 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.091736 138.3
[M+Na]+ 198.073678 143.5
[M-H]- 174.077184 134.3
[M+NH4]+ 193.118283 155.9
[M+K]+ 214.047618 141.8
[M+H-H2O]+ 158.081720 133.9
[M+HCOO]- 220.082661 156.9
[M+CH3COO]- 234.098311 174.2
[M+Na-2H]- 196.059126 142.9
[M]+ 175.08391142 136.4
[M]- 175.08500858 136.4
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

patents stripe