CID 58227818

3-(3-methylphenyl)cyclobutan-1-one

Structural Information

Molecular Formula
C11H12O
SMILES
CC1=CC(=CC=C1)C2CC(=O)C2
InChI
InChI=1S/C11H12O/c1-8-3-2-4-9(5-8)10-6-11(12)7-10/h2-5,10H,6-7H2,1H3
InChIKey
VKBCFLSMFNGVBS-UHFFFAOYSA-N
Compound name
3-(3-methylphenyl)cyclobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

160.08882 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.09610 127.9
[M+Na]+ 183.07804 135.3
[M-H]- 159.08154 135.0
[M+NH4]+ 178.12264 142.7
[M+K]+ 199.05198 136.0
[M+H-H2O]+ 143.08608 117.4
[M+HCOO]- 205.08702 150.7
[M+CH3COO]- 219.10267 182.4
[M+Na-2H]- 181.06349 133.8
[M]+ 160.08827 135.9
[M]- 160.08937 135.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe