CID 75469

1-(diethoxymethyl)-4-methylbenzene

Structural Information

Molecular Formula
C12H18O2
SMILES
CCOC(C1=CC=C(C=C1)C)OCC
InChI
InChI=1S/C12H18O2/c1-4-13-12(14-5-2)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3
InChIKey
KCKGLVOPXDIEIJ-UHFFFAOYSA-N
Compound name
1-(diethoxymethyl)-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

194.13068 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.137956 144.1
[M+Na]+ 217.119898 150.9
[M-H]- 193.123404 147.6
[M+NH4]+ 212.164503 163.8
[M+K]+ 233.093838 149.8
[M+H-H2O]+ 177.127940 138.0
[M+HCOO]- 239.128881 167.1
[M+CH3COO]- 253.144531 186.4
[M+Na-2H]- 215.105346 148.8
[M]+ 194.13013142 147.8
[M]- 194.13122858 147.8
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