CID 22044472

2,6-di-tert-butyl-4-heptylphenol

Structural Information

Molecular Formula
C21H36O
SMILES
CCCCCCCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C21H36O/c1-8-9-10-11-12-13-16-14-17(20(2,3)4)19(22)18(15-16)21(5,6)7/h14-15,22H,8-13H2,1-7H3
InChIKey
OEHMRECZRLQSRD-UHFFFAOYSA-N
Compound name
2,6-ditert-butyl-4-heptylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1878
Patents

304.2766 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.283876 180.1
[M+Na]+ 327.265818 185.8
[M-H]- 303.269324 182.0
[M+NH4]+ 322.310423 195.9
[M+K]+ 343.239758 181.8
[M+H-H2O]+ 287.273860 174.6
[M+HCOO]- 349.274801 196.3
[M+CH3COO]- 363.290451 210.0
[M+Na-2H]- 325.251266 181.1
[M]+ 304.27605142 184.1
[M]- 304.27714858 184.1
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