CID 5463908

4-(4-methylphenyl)-2-butanone

Structural Information

Molecular Formula
C11H14O
SMILES
CC1=CC=C(C=C1)CCC(=O)C
InChI
InChI=1S/C11H14O/c1-9-3-6-11(7-4-9)8-5-10(2)12/h3-4,6-7H,5,8H2,1-2H3
InChIKey
BUIRDOGDCJQFDA-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

372
Patents

162.10446 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.11174 134.3
[M+Na]+ 185.09368 141.9
[M-H]- 161.09718 138.1
[M+NH4]+ 180.13828 155.4
[M+K]+ 201.06762 140.0
[M+H-H2O]+ 145.10172 128.9
[M+HCOO]- 207.10266 157.8
[M+CH3COO]- 221.11831 180.5
[M+Na-2H]- 183.07913 139.7
[M]+ 162.10391 135.5
[M]- 162.10501 135.5
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