CID 14227393

121955-82-6

Structural Information

Molecular Formula
C8H11NO
SMILES
CC1(CCC(=O)CC1)C#N
InChI
InChI=1S/C8H11NO/c1-8(6-9)4-2-7(10)3-5-8/h2-5H2,1H3
InChIKey
DDSBNJVJUCCGNO-UHFFFAOYSA-N
Compound name
1-methyl-4-oxocyclohexane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

118
Patents

137.08406 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.09134 129.5
[M+Na]+ 160.07328 140.3
[M+NH4]+ 155.11788 136.2
[M+K]+ 176.04722 129.7
[M-H]- 136.07678 124.2
[M+Na-2H]- 158.05873 133.8
[M]+ 137.08351 128.7
[M]- 137.08461 128.7
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