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

22
Patents

184.0848 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.09208 141.3
[M+Na]+ 207.07402 146.2
[M-H]- 183.07752 140.9
[M+NH4]+ 202.11862 159.7
[M+K]+ 223.04796 145.9
[M+H-H2O]+ 167.08206 135.6
[M+HCOO]- 229.08300 163.3
[M+CH3COO]- 243.09865 187.7
[M+Na-2H]- 205.05947 141.6
[M]+ 184.08425 139.4
[M]- 184.08535 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