CID 21302235

3-(4-methylphenyl)cyclobutan-1-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
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

literature stripe

Patent stripe

patents stripe