CID 10997578

4-(4-methylphenyl)pentan-2-one

Structural Information

Molecular Formula
C12H16O
SMILES
CC1=CC=C(C=C1)C(C)CC(=O)C
InChI
InChI=1S/C12H16O/c1-9-4-6-12(7-5-9)10(2)8-11(3)13/h4-7,10H,8H2,1-3H3
InChIKey
QPTHNVGZXBEQOJ-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)pentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

176.12012 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.12740 139.0
[M+Na]+ 199.10934 145.9
[M-H]- 175.11284 142.7
[M+NH4]+ 194.15394 159.4
[M+K]+ 215.08328 144.2
[M+H-H2O]+ 159.11738 133.4
[M+HCOO]- 221.11832 161.1
[M+CH3COO]- 235.13397 184.4
[M+Na-2H]- 197.09479 142.6
[M]+ 176.11957 139.9
[M]- 176.12067 139.9
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