CID 15718

2-(4-tert-butylphenoxy)acetic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

11
References

267
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 146.1
[M+Na]+ 231.09916 153.2
[M-H]- 207.10266 148.5
[M+NH4]+ 226.14376 164.6
[M+K]+ 247.07310 151.6
[M+H-H2O]+ 191.10720 140.8
[M+HCOO]- 253.10814 166.5
[M+CH3COO]- 267.12379 184.6
[M+Na-2H]- 229.08461 151.1
[M]+ 208.10939 148.1
[M]- 208.11049 148.1
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