CID 585049

4-(4-tert-butylphenoxymethyl)benzoic acid

Structural Information

Molecular Formula
C18H20O3
SMILES
CC(C)(C)C1=CC=C(C=C1)OCC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C18H20O3/c1-18(2,3)15-8-10-16(11-9-15)21-12-13-4-6-14(7-5-13)17(19)20/h4-11H,12H2,1-3H3,(H,19,20)
InChIKey
JVJSNLQHNQFVGD-UHFFFAOYSA-N
Compound name
4-[(4-tert-butylphenoxy)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

284.14124 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.14852 166.8
[M+Na]+ 307.13046 173.4
[M-H]- 283.13396 172.3
[M+NH4]+ 302.17506 181.9
[M+K]+ 323.10440 170.0
[M+H-H2O]+ 267.13850 159.7
[M+HCOO]- 329.13944 186.6
[M+CH3COO]- 343.15509 199.6
[M+Na-2H]- 305.11591 170.5
[M]+ 284.14069 168.6
[M]- 284.14179 168.6
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