CID 7453

4-sec-butylphenol

Structural Information

Molecular Formula
C10H14O
SMILES
CCC(C)C1=CC=C(C=C1)O
InChI
InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3
InChIKey
ZUTYZAFDFLLILI-UHFFFAOYSA-N
Compound name
4-butan-2-ylphenol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

10
References

6144
Patents

150.10446 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.111736 131.9
[M+Na]+ 173.093678 139.2
[M-H]- 149.097184 134.4
[M+NH4]+ 168.138283 152.8
[M+K]+ 189.067618 137.2
[M+H-H2O]+ 133.101720 126.9
[M+HCOO]- 195.102661 154.0
[M+CH3COO]- 209.118311 175.7
[M+Na-2H]- 171.079126 137.3
[M]+ 150.10391142 131.6
[M]- 150.10500858 131.6
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