CID 74284

4'-methylvalerophenone

Structural Information

Molecular Formula
C12H16O
SMILES
CCCCC(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C12H16O/c1-3-4-5-12(13)11-8-6-10(2)7-9-11/h6-9H,3-5H2,1-2H3
InChIKey
BCVCZJADTSTKNH-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

176.12012 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.12740 139.1
[M+Na]+ 199.10934 146.2
[M-H]- 175.11284 142.7
[M+NH4]+ 194.15394 159.6
[M+K]+ 215.08328 144.1
[M+H-H2O]+ 159.11738 133.4
[M+HCOO]- 221.11832 162.2
[M+CH3COO]- 235.13397 183.6
[M+Na-2H]- 197.09479 143.9
[M]+ 176.11957 140.6
[M]- 176.12067 140.6
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