CID 3017694

1-(2,2-diethoxyethoxy)-4-methylbenzene

Structural Information

Molecular Formula
C13H20O3
SMILES
CCOC(COC1=CC=C(C=C1)C)OCC
InChI
InChI=1S/C13H20O3/c1-4-14-13(15-5-2)10-16-12-8-6-11(3)7-9-12/h6-9,13H,4-5,10H2,1-3H3
InChIKey
PQSIJEAZEVYENF-UHFFFAOYSA-N
Compound name
1-(2,2-diethoxyethoxy)-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

224.14125 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.148526 152.0
[M+Na]+ 247.130468 158.2
[M-H]- 223.133974 155.2
[M+NH4]+ 242.175073 170.4
[M+K]+ 263.104408 157.5
[M+H-H2O]+ 207.138510 145.4
[M+HCOO]- 269.139451 174.9
[M+CH3COO]- 283.155101 191.4
[M+Na-2H]- 245.115916 156.1
[M]+ 224.14070142 157.5
[M]- 224.14179858 157.5
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