CID 112422

1,4-bis(1,1-dimethylpropyl)-2,5-bis(octyloxy)benzene

Structural Information

Molecular Formula
C32H58O2
SMILES
CCCCCCCCOC1=CC(=C(C=C1C(C)(C)CC)OCCCCCCCC)C(C)(C)CC
InChI
InChI=1S/C32H58O2/c1-9-13-15-17-19-21-23-33-29-25-28(32(7,8)12-4)30(26-27(29)31(5,6)11-3)34-24-22-20-18-16-14-10-2/h25-26H,9-24H2,1-8H3
InChIKey
KXSIYNASVRUUQO-UHFFFAOYSA-N
Compound name
1,4-bis(2-methylbutan-2-yl)-2,5-dioctoxybenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

129
Patents

474.4437 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.45098 232.8
[M+Na]+ 497.43292 233.9
[M-H]- 473.43642 233.6
[M+NH4]+ 492.47752 241.9
[M+K]+ 513.40686 228.7
[M+H-H2O]+ 457.44096 224.4
[M+HCOO]- 519.44190 246.8
[M+CH3COO]- 533.45755 248.1
[M+Na-2H]- 495.41837 228.6
[M]+ 474.44315 244.2
[M]- 474.44425 244.2
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