CID 359353

2-[(dimethylamino)methylene]-1,3-cyclohexanedione

Structural Information

Molecular Formula
C9H13NO2
SMILES
CN(C)C=C1C(=O)CCCC1=O
InChI
InChI=1S/C9H13NO2/c1-10(2)6-7-8(11)4-3-5-9(7)12/h6H,3-5H2,1-2H3
InChIKey
USUMAAZJCOVPIN-UHFFFAOYSA-N
Compound name
2-(dimethylaminomethylidene)cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

246
Patents

167.09464 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.10192 134.0
[M+Na]+ 190.08386 140.4
[M-H]- 166.08736 138.8
[M+NH4]+ 185.12846 155.1
[M+K]+ 206.05780 139.8
[M+H-H2O]+ 150.09190 128.4
[M+HCOO]- 212.09284 156.8
[M+CH3COO]- 226.10849 183.8
[M+Na-2H]- 188.06931 137.6
[M]+ 167.09409 131.6
[M]- 167.09519 131.6
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