CID 135571111

Alloxydim

Structural Information

Molecular Formula
C17H25NO5
SMILES
CCC/C(=N\OCC=C)/C1=C(C(C(CC1=O)(C)C)C(=O)OC)O
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/h7,14,20H,2,6,8-10H2,1,3-5H3/b18-11+
InChIKey
PNCNFDRSHBFIDM-WOJGMQOQSA-N
Compound name
methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

17452
Patents

323.17328 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.18056 172.3
[M+Na]+ 346.16250 178.4
[M-H]- 322.16600 175.6
[M+NH4]+ 341.20710 188.7
[M+K]+ 362.13644 177.0
[M+H-H2O]+ 306.17054 166.9
[M+HCOO]- 368.17148 192.2
[M+CH3COO]- 382.18713 212.9
[M+Na-2H]- 344.14795 171.6
[M]+ 323.17273 176.6
[M]- 323.17383 176.6
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