CID 220116

5333-40-4

Structural Information

Molecular Formula
C12H16O3
SMILES
CC1=CC(=C(C=C1)C(C)C)OCC(=O)O
InChI
InChI=1S/C12H16O3/c1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h4-6,8H,7H2,1-3H3,(H,13,14)
InChIKey
MURZAHIYMVFXCF-UHFFFAOYSA-N
Compound name
2-(5-methyl-2-propan-2-ylphenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

92
Patents

208.10994 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 146.3
[M+Na]+ 231.09916 157.8
[M+NH4]+ 226.14376 153.4
[M+K]+ 247.07310 152.8
[M-H]- 207.10266 147.0
[M+Na-2H]- 229.08461 151.0
[M]+ 208.10939 147.9
[M]- 208.11049 147.9
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