CID 77811

1-(p-tolyl)butan-1-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

260
Patents

162.10446 Da
Monoisotopic Mass

2.9
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