CID 71544

[2,2-bis(2-methylpropoxy)ethyl]benzene

Structural Information

Molecular Formula
C16H26O2
SMILES
CC(C)COC(CC1=CC=CC=C1)OCC(C)C
InChI
InChI=1S/C16H26O2/c1-13(2)11-17-16(18-12-14(3)4)10-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3
InChIKey
IORFKGJOBOCHPX-UHFFFAOYSA-N
Compound name
2,2-bis(2-methylpropoxy)ethylbenzene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

159
Patents

250.19328 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.200556 164.1
[M+Na]+ 273.182498 167.7
[M-H]- 249.186004 166.6
[M+NH4]+ 268.227103 181.1
[M+K]+ 289.156438 166.5
[M+H-H2O]+ 233.190540 157.1
[M+HCOO]- 295.191481 183.8
[M+CH3COO]- 309.207131 199.0
[M+Na-2H]- 271.167946 164.7
[M]+ 250.19273142 167.6
[M]- 250.19382858 167.6
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