CID 13155029

3-cyclobutylpropanoic acid

Structural Information

Molecular Formula
C7H12O2
SMILES
C1CC(C1)CCC(=O)O
InChI
InChI=1S/C7H12O2/c8-7(9)5-4-6-2-1-3-6/h6H,1-5H2,(H,8,9)
InChIKey
VNCXJXZUMVHKNG-UHFFFAOYSA-N
Compound name
3-cyclobutylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

233
Patents

128.08372 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.090996 125.6
[M+Na]+ 151.072938 130.3
[M-H]- 127.076444 127.6
[M+NH4]+ 146.117543 140.4
[M+K]+ 167.046878 132.7
[M+H-H2O]+ 111.080980 115.9
[M+HCOO]- 173.081921 145.6
[M+CH3COO]- 187.097571 173.1
[M+Na-2H]- 149.058386 130.2
[M]+ 128.08317142 132.7
[M]- 128.08426858 132.7
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