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

112
Patents

137.08406 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.091336 127.1
[M+Na]+ 160.073278 136.8
[M-H]- 136.076784 130.9
[M+NH4]+ 155.117883 148.8
[M+K]+ 176.047218 133.9
[M+H-H2O]+ 120.081320 116.7
[M+HCOO]- 182.082261 145.2
[M+CH3COO]- 196.097911 185.6
[M+Na-2H]- 158.058726 133.5
[M]+ 137.08351142 119.5
[M]- 137.08460858 119.5
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