CID 4356445

56576-00-2

Structural Information

Molecular Formula
C11H15NO2
SMILES
CC1(CC(=O)C(C(=O)C1)CCC#N)C
InChI
InChI=1S/C11H15NO2/c1-11(2)6-9(13)8(4-3-5-12)10(14)7-11/h8H,3-4,6-7H2,1-2H3
InChIKey
HJRMUFGRZMVPIN-UHFFFAOYSA-N
Compound name
3-(4,4-dimethyl-2,6-dioxocyclohexyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.11028 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.11756 138.8
[M+Na]+ 216.09950 149.1
[M-H]- 192.10300 142.7
[M+NH4]+ 211.14410 158.9
[M+K]+ 232.07344 145.7
[M+H-H2O]+ 176.10754 128.4
[M+HCOO]- 238.10848 156.3
[M+CH3COO]- 252.12413 196.9
[M+Na-2H]- 214.08495 142.7
[M]+ 193.10973 133.5
[M]- 193.11083 133.5
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.