CID 19565

Primocarcin

Structural Information

Molecular Formula
C8H12N2O3
SMILES
CC(=O)NC(=C)C(=O)CCC(=O)N
InChI
InChI=1S/C8H12N2O3/c1-5(10-6(2)11)7(12)3-4-8(9)13/h1,3-4H2,2H3,(H2,9,13)(H,10,11)
InChIKey
DVMKENULKFKEFR-UHFFFAOYSA-N
Compound name
5-acetamido-4-oxohex-5-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

184.0848 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.092076 141.3
[M+Na]+ 207.074018 146.2
[M-H]- 183.077524 140.9
[M+NH4]+ 202.118623 159.7
[M+K]+ 223.047958 145.9
[M+H-H2O]+ 167.082060 135.6
[M+HCOO]- 229.083001 163.3
[M+CH3COO]- 243.098651 187.7
[M+Na-2H]- 205.059466 141.6
[M]+ 184.08425142 139.4
[M]- 184.08534858 139.4
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