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

55
Patents

192.11504 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.122316 142.4
[M+Na]+ 215.104258 150.0
[M-H]- 191.107764 144.9
[M+NH4]+ 210.148863 161.7
[M+K]+ 231.078198 147.4
[M+H-H2O]+ 175.112300 136.9
[M+HCOO]- 237.113241 164.2
[M+CH3COO]- 251.128891 184.0
[M+Na-2H]- 213.089706 146.0
[M]+ 192.11449142 143.9
[M]- 192.11558858 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