CID 220116

(2-isopropyl-5-methylphenoxy)acetic acid

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

93
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 145.5
[M+Na]+ 231.09916 152.8
[M-H]- 207.10266 148.1
[M+NH4]+ 226.14376 164.0
[M+K]+ 247.07310 151.3
[M+H-H2O]+ 191.10720 139.9
[M+HCOO]- 253.10814 166.5
[M+CH3COO]- 267.12379 187.0
[M+Na-2H]- 229.08461 147.8
[M]+ 208.10939 147.8
[M]- 208.11049 147.8
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