CID 53412054

4-(3-ethylheptan-2-yl)phenol

Structural Information

Molecular Formula
C15H24O
SMILES
CCCCC(CC)C(C)C1=CC=C(C=C1)O
InChI
InChI=1S/C15H24O/c1-4-6-7-13(5-2)12(3)14-8-10-15(16)11-9-14/h8-13,16H,4-7H2,1-3H3
InChIKey
GSSYEGRAMDNVJA-UHFFFAOYSA-N
Compound name
4-(3-ethylheptan-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

220.18271 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.189986 155.6
[M+Na]+ 243.171928 160.4
[M-H]- 219.175434 157.2
[M+NH4]+ 238.216533 173.5
[M+K]+ 259.145868 157.6
[M+H-H2O]+ 203.179970 149.5
[M+HCOO]- 265.180911 174.9
[M+CH3COO]- 279.196561 191.7
[M+Na-2H]- 241.157376 156.8
[M]+ 220.18216142 156.3
[M]- 220.18325858 156.3
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

No patent data available for this compound.