CID 23425504

3,4-dimethyl-5-pentyl-2-furanpropanoic acid

Structural Information

Molecular Formula
C14H22O3
SMILES
CCCCCC1=C(C(=C(O1)CCC(=O)O)C)C
InChI
InChI=1S/C14H22O3/c1-4-5-6-7-12-10(2)11(3)13(17-12)8-9-14(15)16/h4-9H2,1-3H3,(H,15,16)
InChIKey
OSCJFAHVJDDMFL-UHFFFAOYSA-N
Compound name
3-(3,4-dimethyl-5-pentylfuran-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

238.15689 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.16417 157.2
[M+Na]+ 261.14611 164.7
[M-H]- 237.14961 160.2
[M+NH4]+ 256.19071 175.5
[M+K]+ 277.12005 163.1
[M+H-H2O]+ 221.15415 152.0
[M+HCOO]- 283.15509 178.2
[M+CH3COO]- 297.17074 193.4
[M+Na-2H]- 259.13156 157.8
[M]+ 238.15634 162.5
[M]- 238.15744 162.5
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

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