CID 131839795

5,6-methylene-tridecanoic acid

Structural Information

Molecular Formula
C14H26O2
SMILES
CCCCCCCC1CC1CCCC(=O)O
InChI
InChI=1S/C14H26O2/c1-2-3-4-5-6-8-12-11-13(12)9-7-10-14(15)16/h12-13H,2-11H2,1H3,(H,15,16)
InChIKey
KWRQIHPPLYNYJK-UHFFFAOYSA-N
Compound name
4-(2-heptylcyclopropyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.19328 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.20056 155.4
[M+Na]+ 249.18250 161.9
[M-H]- 225.18600 157.8
[M+NH4]+ 244.22710 168.6
[M+K]+ 265.15644 158.0
[M+H-H2O]+ 209.19054 149.0
[M+HCOO]- 271.19148 175.3
[M+CH3COO]- 285.20713 194.9
[M+Na-2H]- 247.16795 156.8
[M]+ 226.19273 160.9
[M]- 226.19383 160.9
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

No patent data available for this compound.