CID 853573

13333-81-8

Structural Information

Molecular Formula
C11H14O3
SMILES
CC1=CC(=C(C(=C1)C)OCC(=O)O)C
InChI
InChI=1S/C11H14O3/c1-7-4-8(2)11(9(3)5-7)14-6-10(12)13/h4-5H,6H2,1-3H3,(H,12,13)
InChIKey
TVYZUFZJRKBXTB-UHFFFAOYSA-N
Compound name
2-(2,4,6-trimethylphenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

194.0943 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.10158 139.9
[M+Na]+ 217.08352 148.8
[M-H]- 193.08702 143.0
[M+NH4]+ 212.12812 159.4
[M+K]+ 233.05746 147.1
[M+H-H2O]+ 177.09156 134.7
[M+HCOO]- 239.09250 162.2
[M+CH3COO]- 253.10815 184.3
[M+Na-2H]- 215.06897 143.4
[M]+ 194.09375 142.9
[M]- 194.09485 142.9
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