CID 11297947

2-(propan-2-yl)cyclobutan-1-one

Structural Information

Molecular Formula
C7H12O
SMILES
CC(C)C1CCC1=O
InChI
InChI=1S/C7H12O/c1-5(2)6-3-4-7(6)8/h5-6H,3-4H2,1-2H3
InChIKey
SHZQRYVAUCNNAV-UHFFFAOYSA-N
Compound name
2-propan-2-ylcyclobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

112.08881 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.09609 120.8
[M+Na]+ 135.07803 127.0
[M-H]- 111.08153 124.6
[M+NH4]+ 130.12263 137.3
[M+K]+ 151.05197 129.8
[M+H-H2O]+ 95.086070 111.6
[M+HCOO]- 157.08701 142.1
[M+CH3COO]- 171.10266 174.9
[M+Na-2H]- 133.06348 125.4
[M]+ 112.08826 128.7
[M]- 112.08936 128.7
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