CID 47798

66016-18-0

Structural Information

Molecular Formula
C9H16O2
SMILES
CCCCC1CC(C1)C(=O)O
InChI
InChI=1S/C9H16O2/c1-2-3-4-7-5-8(6-7)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
InChIKey
SBOOJIXNMWZCGM-UHFFFAOYSA-N
Compound name
3-butylcyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

156.11504 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 134.8
[M+Na]+ 179.10426 139.5
[M-H]- 155.10776 136.7
[M+NH4]+ 174.14886 148.7
[M+K]+ 195.07820 141.4
[M+H-H2O]+ 139.11230 124.9
[M+HCOO]- 201.11324 154.1
[M+CH3COO]- 215.12889 180.1
[M+Na-2H]- 177.08971 137.6
[M]+ 156.11449 142.9
[M]- 156.11559 142.9
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