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
1
Annotation Hits

0
References

1
Patents

264.20892 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.21620 168.8
[M+Na]+ 287.19814 172.0
[M-H]- 263.20164 171.1
[M+NH4]+ 282.24274 185.2
[M+K]+ 303.17208 170.6
[M+H-H2O]+ 247.20618 161.6
[M+HCOO]- 309.20712 188.2
[M+CH3COO]- 323.22277 201.9
[M+Na-2H]- 285.18359 168.9
[M]+ 264.20837 172.6
[M]- 264.20947 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