CID 3024081

(bis(3-methylbutoxy)methyl)benzene

Structural Information

Molecular Formula
C17H28O2
SMILES
CC(C)CCOC(C1=CC=CC=C1)OCCC(C)C
InChI
InChI=1S/C17H28O2/c1-14(2)10-12-18-17(19-13-11-15(3)4)16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3
InChIKey
TVAMBUYNQKUINU-UHFFFAOYSA-N
Compound name
bis(3-methylbutoxy)methylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

264.20892 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.216196 168.8
[M+Na]+ 287.198138 172.0
[M-H]- 263.201644 171.1
[M+NH4]+ 282.242743 185.2
[M+K]+ 303.172078 170.6
[M+H-H2O]+ 247.206180 161.6
[M+HCOO]- 309.207121 188.2
[M+CH3COO]- 323.222771 201.9
[M+Na-2H]- 285.183586 168.9
[M]+ 264.20837142 172.6
[M]- 264.20946858 172.6
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