CID 605777

2,4-dit-butylphenyl 5-hydroxypentanoate

Structural Information

Molecular Formula
C19H30O3
SMILES
CC(C)(C)C1=CC(=C(C=C1)OC(=O)CCCCO)C(C)(C)C
InChI
InChI=1S/C19H30O3/c1-18(2,3)14-10-11-16(15(13-14)19(4,5)6)22-17(21)9-7-8-12-20/h10-11,13,20H,7-9,12H2,1-6H3
InChIKey
ZUILXYOZKNAZSJ-UHFFFAOYSA-N
Compound name
(2,4-ditert-butylphenyl) 5-hydroxypentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

306.21948 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.22676 176.7
[M+Na]+ 329.20870 182.3
[M-H]- 305.21220 178.7
[M+NH4]+ 324.25330 191.8
[M+K]+ 345.18264 179.8
[M+H-H2O]+ 289.21674 171.1
[M+HCOO]- 351.21768 193.2
[M+CH3COO]- 365.23333 206.0
[M+Na-2H]- 327.19415 178.5
[M]+ 306.21893 181.0
[M]- 306.22003 181.0
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