CID 6610

79-74-3

Structural Information

Molecular Formula
C16H26O2
SMILES
CCC(C)(C)C1=CC(=C(C=C1O)C(C)(C)CC)O
InChI
InChI=1S/C16H26O2/c1-7-15(3,4)11-9-14(18)12(10-13(11)17)16(5,6)8-2/h9-10,17-18H,7-8H2,1-6H3
InChIKey
CZNRFEXEPBITDS-UHFFFAOYSA-N
Compound name
2,5-bis(2-methylbutan-2-yl)benzene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

3
References

16739
Patents

250.19328 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.200556 160.9
[M+Na]+ 273.182498 168.1
[M-H]- 249.186004 162.2
[M+NH4]+ 268.227103 177.9
[M+K]+ 289.156438 164.9
[M+H-H2O]+ 233.190540 156.4
[M+HCOO]- 295.191481 177.4
[M+CH3COO]- 309.207131 195.8
[M+Na-2H]- 271.167946 164.2
[M]+ 250.19273142 162.8
[M]- 250.19382858 162.8
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