CID 64820

(3,3-diethoxypropyl)benzene

Structural Information

Molecular Formula
C13H20O2
SMILES
CCOC(CCC1=CC=CC=C1)OCC
InChI
InChI=1S/C13H20O2/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3
InChIKey
PUAHZQALAWRSNP-UHFFFAOYSA-N
Compound name
3,3-diethoxypropylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

208.14633 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.153606 149.6
[M+Na]+ 231.135548 155.0
[M-H]- 207.139054 152.5
[M+NH4]+ 226.180153 168.4
[M+K]+ 247.109488 153.6
[M+H-H2O]+ 191.143590 143.0
[M+HCOO]- 253.144531 172.3
[M+CH3COO]- 267.160181 188.3
[M+Na-2H]- 229.120996 154.4
[M]+ 208.14578142 153.2
[M]- 208.14687858 153.2
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