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

1982
Patents

304.2766 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.28388 180.1
[M+Na]+ 327.26582 185.8
[M-H]- 303.26932 182.0
[M+NH4]+ 322.31042 195.9
[M+K]+ 343.23976 181.8
[M+H-H2O]+ 287.27386 174.6
[M+HCOO]- 349.27480 196.3
[M+CH3COO]- 363.29045 210.0
[M+Na-2H]- 325.25127 181.1
[M]+ 304.27605 184.1
[M]- 304.27715 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