CID 53817666

3-cyclobutylpropanal

Structural Information

Molecular Formula
C7H12O
SMILES
C1CC(C1)CCC=O
InChI
InChI=1S/C7H12O/c8-6-2-5-7-3-1-4-7/h6-7H,1-5H2
InChIKey
OECCKISSVGVIIQ-UHFFFAOYSA-N
Compound name
3-cyclobutylpropanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

112.08881 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.096086 119.4
[M+Na]+ 135.078028 125.0
[M-H]- 111.081534 122.8
[M+NH4]+ 130.122633 135.7
[M+K]+ 151.051968 127.4
[M+H-H2O]+ 95.086070 109.9
[M+HCOO]- 157.087011 141.7
[M+CH3COO]- 171.102661 173.1
[M+Na-2H]- 133.063476 126.1
[M]+ 112.08826142 127.6
[M]- 112.08935858 127.6
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