CID 58496577

1-(5-methylpyridin-3-yl)butan-1-one

Structural Information

Molecular Formula
C10H13NO
SMILES
CCCC(=O)C1=CN=CC(=C1)C
InChI
InChI=1S/C10H13NO/c1-3-4-10(12)9-5-8(2)6-11-7-9/h5-7H,3-4H2,1-2H3
InChIKey
HSLOCGMNXGFVNH-UHFFFAOYSA-N
Compound name
1-(5-methylpyridin-3-yl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

163.09972 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.10700 134.4
[M+Na]+ 186.08894 142.4
[M-H]- 162.09244 136.8
[M+NH4]+ 181.13354 154.0
[M+K]+ 202.06288 140.6
[M+H-H2O]+ 146.09698 128.0
[M+HCOO]- 208.09792 156.8
[M+CH3COO]- 222.11357 180.1
[M+Na-2H]- 184.07439 140.3
[M]+ 163.09917 135.7
[M]- 163.10027 135.7
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