CID 2834777

Methyl 5-[1-[(allyloxy)imino]butyl]-2,2-dimethyl-4,6-dioxocyclohexanecarboxylate, sodium salt

Structural Information

Molecular Formula
C17H25NO5
SMILES
CCCC(=NOCC=C)C1C(=O)CC(C(C1=O)C(=O)OC)(C)C
InChI
InChI=1S/C17H25NO5/c1-6-8-11(18-23-9-7-2)13-12(19)10-17(3,4)14(15(13)20)16(21)22-5/h7,13-14H,2,6,8-10H2,1,3-5H3
InChIKey
MSNWHIVXIUIVPC-UHFFFAOYSA-N
Compound name
methyl 2,2-dimethyl-4,6-dioxo-5-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

8670
Patents

323.17328 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.18056 170.7
[M+Na]+ 346.16250 176.6
[M-H]- 322.16600 175.0
[M+NH4]+ 341.20710 187.7
[M+K]+ 362.13644 175.6
[M+H-H2O]+ 306.17054 165.4
[M+HCOO]- 368.17148 190.9
[M+CH3COO]- 382.18713 215.0
[M+Na-2H]- 344.14795 169.8
[M]+ 323.17273 174.8
[M]- 323.17383 174.8
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