CID 59043336

500904-61-0

Structural Information

Molecular Formula
C18H26O3
SMILES
CC=CC1=C(C=C(C(=C1)C)OCCCC(C)(C)C(=O)O)C
InChI
InChI=1S/C18H26O3/c1-6-8-15-11-14(3)16(12-13(15)2)21-10-7-9-18(4,5)17(19)20/h6,8,11-12H,7,9-10H2,1-5H3,(H,19,20)
InChIKey
ZWBXHPOXWIJOJR-UHFFFAOYSA-N
Compound name
5-(2,5-dimethyl-4-prop-1-enylphenoxy)-2,2-dimethylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

290.1882 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.195476 170.4
[M+Na]+ 313.177418 177.1
[M-H]- 289.180924 172.6
[M+NH4]+ 308.222023 186.2
[M+K]+ 329.151358 173.6
[M+H-H2O]+ 273.185460 164.6
[M+HCOO]- 335.186401 189.0
[M+CH3COO]- 349.202051 204.3
[M+Na-2H]- 311.162866 171.1
[M]+ 290.18765142 174.8
[M]- 290.18874858 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe