CID 583762

1-(2,4-dimethylphenyl)propan-1-one

Structural Information

Molecular Formula
C11H14O
SMILES
CCC(=O)C1=C(C=C(C=C1)C)C
InChI
InChI=1S/C11H14O/c1-4-11(12)10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3
InChIKey
UWFRVQVNYNPBEF-UHFFFAOYSA-N
Compound name
1-(2,4-dimethylphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

57318
Patents

162.10446 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.11174 133.2
[M+Na]+ 185.09368 141.8
[M-H]- 161.09718 137.4
[M+NH4]+ 180.13828 154.6
[M+K]+ 201.06762 139.9
[M+H-H2O]+ 145.10172 128.0
[M+HCOO]- 207.10266 156.7
[M+CH3COO]- 221.11831 181.7
[M+Na-2H]- 183.07913 138.0
[M]+ 162.10391 134.8
[M]- 162.10501 134.8
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