CID 203620

5-butoxy-2-heptylphenol

Structural Information

Molecular Formula
C17H28O2
SMILES
CCCCCCCC1=C(C=C(C=C1)OCCCC)O
InChI
InChI=1S/C17H28O2/c1-3-5-7-8-9-10-15-11-12-16(14-17(15)18)19-13-6-4-2/h11-12,14,18H,3-10,13H2,1-2H3
InChIKey
QRDGUMQMSDYOCX-UHFFFAOYSA-N
Compound name
5-butoxy-2-heptylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

264.20892 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.216196 166.9
[M+Na]+ 287.198138 172.2
[M-H]- 263.201644 168.2
[M+NH4]+ 282.242743 183.4
[M+K]+ 303.172078 168.5
[M+H-H2O]+ 247.206180 160.1
[M+HCOO]- 309.207121 187.7
[M+CH3COO]- 323.222771 199.1
[M+Na-2H]- 285.183586 168.8
[M]+ 264.20837142 171.5
[M]- 264.20946858 171.5
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