CID 15688749

149105-26-0

Structural Information

Molecular Formula
C19H30O3
SMILES
CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)OCC(C)C
InChI
InChI=1S/C19H30O3/c1-14(2)13-22-18(20)19(5,6)10-7-11-21-17-12-15(3)8-9-16(17)4/h8-9,12,14H,7,10-11,13H2,1-6H3
InChIKey
REPYTKNMHNVOPH-UHFFFAOYSA-N
Compound name
2-methylpropyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

306.21948 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.22676 176.6
[M+Na]+ 329.20870 181.9
[M-H]- 305.21220 179.7
[M+NH4]+ 324.25330 192.1
[M+K]+ 345.18264 180.1
[M+H-H2O]+ 289.21674 170.2
[M+HCOO]- 351.21768 195.2
[M+CH3COO]- 365.23333 210.3
[M+Na-2H]- 327.19415 176.7
[M]+ 306.21893 182.9
[M]- 306.22003 182.9
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