CID 168811

2,3,4-tributylphenol

Structural Information

Molecular Formula
C18H30O
SMILES
CCCCC1=C(C(=C(C=C1)O)CCCC)CCCC
InChI
InChI=1S/C18H30O/c1-4-7-10-15-13-14-18(19)17(12-9-6-3)16(15)11-8-5-2/h13-14,19H,4-12H2,1-3H3
InChIKey
QQGRFMIMXPWKPM-UHFFFAOYSA-N
Compound name
2,3,4-tributylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5875
Patents

262.22968 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.236956 167.4
[M+Na]+ 285.218898 173.4
[M-H]- 261.222404 169.1
[M+NH4]+ 280.263503 184.5
[M+K]+ 301.192838 169.0
[M+H-H2O]+ 245.226940 161.1
[M+HCOO]- 307.227881 187.7
[M+CH3COO]- 321.243531 201.3
[M+Na-2H]- 283.204346 168.2
[M]+ 262.22913142 171.4
[M]- 262.23022858 171.4
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