CID 5282657

2,5-dimethyl-2e-tridecenoic acid

Structural Information

Molecular Formula

C₁₅H₂₈O₂

SMILES

CCCCCCCCC(C)C/C=C(\C)/C(=O)O

InChI

InChI=1S/C15H28O2/c1-4-5-6-7-8-9-10-13(2)11-12-14(3)15(16)17/h12-13H,4-11H2,1-3H3,(H,16,17)/b14-12+

InChIKey

GEHLKZFXBXCLPH-WYMLVPIESA-N

Compound name

(E)-2,5-dimethyltridec-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 240.20892 Da
Monoisotopic Mass: 6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	241.216196	165.2
[M+Na]+	263.198138	168.3
[M-H]-	239.201644	162.7
[M+NH4]+	258.242743	182.1
[M+K]+	279.172078	165.9
[M+H-H2O]+	223.206180	159.6
[M+HCOO]-	285.207121	182.4
[M+CH3COO]-	299.222771	195.6
[M+Na-2H]-	261.183586	163.1
[M]+	240.20837142	167.4
[M]-	240.20946858	167.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe