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

95
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 137.7
[M+Na]+ 201.08860 145.7
[M-H]- 177.09210 140.4
[M+NH4]+ 196.13320 157.6
[M+K]+ 217.06254 143.4
[M+H-H2O]+ 161.09664 132.4
[M+HCOO]- 223.09758 159.8
[M+CH3COO]- 237.11323 181.0
[M+Na-2H]- 199.07405 141.8
[M]+ 178.09883 138.8
[M]- 178.09993 138.8
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