CID 55265916

2-(2,6-diethylphenyl)acetic acid

Structural Information

Molecular Formula
C12H16O2
SMILES
CCC1=C(C(=CC=C1)CC)CC(=O)O
InChI
InChI=1S/C12H16O2/c1-3-9-6-5-7-10(4-2)11(9)8-12(13)14/h5-7H,3-4,8H2,1-2H3,(H,13,14)
InChIKey
IHLSPGZTNBGBID-UHFFFAOYSA-N
Compound name
2-(2,6-diethylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

192.11504 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 142.4
[M+Na]+ 215.10426 150.0
[M-H]- 191.10776 144.9
[M+NH4]+ 210.14886 161.7
[M+K]+ 231.07820 147.4
[M+H-H2O]+ 175.11230 136.9
[M+HCOO]- 237.11324 164.2
[M+CH3COO]- 251.12889 184.0
[M+Na-2H]- 213.08971 146.0
[M]+ 192.11449 143.9
[M]- 192.11559 143.9
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