CID 138064

3,5-diethylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
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

literature stripe

Patent stripe

patents stripe