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]+ 291.19548 170.4
[M+Na]+ 313.17742 177.1
[M-H]- 289.18092 172.6
[M+NH4]+ 308.22202 186.2
[M+K]+ 329.15136 173.6
[M+H-H2O]+ 273.18546 164.6
[M+HCOO]- 335.18640 189.0
[M+CH3COO]- 349.20205 204.3
[M+Na-2H]- 311.16287 171.1
[M]+ 290.18765 174.8
[M]- 290.18875 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