CID 3058304

2,6-di(pentan-2-yl)phenol

Structural Information

Molecular Formula
C16H26O
SMILES
CCCC(C)C1=C(C(=CC=C1)C(C)CCC)O
InChI
InChI=1S/C16H26O/c1-5-8-12(3)14-10-7-11-15(16(14)17)13(4)9-6-2/h7,10-13,17H,5-6,8-9H2,1-4H3
InChIKey
VZEZYUJNZGDCIH-UHFFFAOYSA-N
Compound name
2,6-di(pentan-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

51
Patents

234.19836 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.205636 159.3
[M+Na]+ 257.187578 164.7
[M-H]- 233.191084 161.1
[M+NH4]+ 252.232183 177.0
[M+K]+ 273.161518 161.7
[M+H-H2O]+ 217.195620 153.3
[M+HCOO]- 279.196561 178.2
[M+CH3COO]- 293.212211 195.9
[M+Na-2H]- 255.173026 159.3
[M]+ 234.19781142 160.8
[M]- 234.19890858 160.8
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