CID 368211

Nsc638639

Structural Information

Molecular Formula
C12H22N2O2
SMILES
CN(C)CC1CC(=O)C(CC1=O)CN(C)C
InChI
InChI=1S/C12H22N2O2/c1-13(2)7-9-5-12(16)10(6-11(9)15)8-14(3)4/h9-10H,5-8H2,1-4H3
InChIKey
QINBNIQHVSHFQT-UHFFFAOYSA-N
Compound name
2,5-bis[(dimethylamino)methyl]cyclohexane-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.16812 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.17540 152.5
[M+Na]+ 249.15734 157.4
[M-H]- 225.16084 158.4
[M+NH4]+ 244.20194 171.7
[M+K]+ 265.13128 158.1
[M+H-H2O]+ 209.16538 145.9
[M+HCOO]- 271.16632 175.5
[M+CH3COO]- 285.18197 204.2
[M+Na-2H]- 247.14279 153.3
[M]+ 226.16757 152.8
[M]- 226.16867 152.8
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

No patent data available for this compound.