CID 3015539

Tri-sec-butylphenol

Structural Information

Molecular Formula
C18H30O
SMILES
CCC(C)C1=C(C(=C(C=C1)O)C(C)CC)C(C)CC
InChI
InChI=1S/C18H30O/c1-7-12(4)15-10-11-16(19)18(14(6)9-3)17(15)13(5)8-2/h10-14,19H,7-9H2,1-6H3
InChIKey
PIHPRZNPMVNXGQ-UHFFFAOYSA-N
Compound name
2,3,4-tri(butan-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

474
Patents

262.22968 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.236956 167.1
[M+Na]+ 285.218898 172.3
[M-H]- 261.222404 169.0
[M+NH4]+ 280.263503 183.9
[M+K]+ 301.192838 169.5
[M+H-H2O]+ 245.226940 161.2
[M+HCOO]- 307.227881 184.4
[M+CH3COO]- 321.243531 204.0
[M+Na-2H]- 283.204346 164.3
[M]+ 262.22913142 169.2
[M]- 262.23022858 169.2
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