CID 8167098

2,6-diethylbenzoic acid

Structural Information

Molecular Formula
C11H14O2
SMILES
CCC1=C(C(=CC=C1)CC)C(=O)O
InChI
InChI=1S/C11H14O2/c1-3-8-6-5-7-9(4-2)10(8)11(12)13/h5-7H,3-4H2,1-2H3,(H,12,13)
InChIKey
NIHOKFPCYMIIGM-UHFFFAOYSA-N
Compound name
2,6-diethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

178.09938 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 138.7
[M+Na]+ 201.08860 151.3
[M+NH4]+ 196.13320 146.8
[M+K]+ 217.06254 145.2
[M-H]- 177.09210 140.2
[M+Na-2H]- 199.07405 144.6
[M]+ 178.09883 140.8
[M]- 178.09993 140.8
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