CID 91654565

3-(3-methylpyridin-2-yl)cyclohexan-1-one

Structural Information

Molecular Formula
C12H15NO
SMILES
CC1=C(N=CC=C1)C2CCCC(=O)C2
InChI
InChI=1S/C12H15NO/c1-9-4-3-7-13-12(9)10-5-2-6-11(14)8-10/h3-4,7,10H,2,5-6,8H2,1H3
InChIKey
BNCWUMAHYSXYHP-UHFFFAOYSA-N
Compound name
3-(3-methylpyridin-2-yl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

189.11537 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.12265 141.5
[M+Na]+ 212.10459 148.0
[M-H]- 188.10809 146.4
[M+NH4]+ 207.14919 159.7
[M+K]+ 228.07853 145.1
[M+H-H2O]+ 172.11263 133.9
[M+HCOO]- 234.11357 161.3
[M+CH3COO]- 248.12922 183.1
[M+Na-2H]- 210.09004 146.2
[M]+ 189.11482 137.5
[M]- 189.11592 137.5
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

patents stripe