CID 3018118

2,6-diethoxybenzonitrile

Structural Information

Molecular Formula
C11H13NO2
SMILES
CCOC1=C(C(=CC=C1)OCC)C#N
InChI
InChI=1S/C11H13NO2/c1-3-13-10-6-5-7-11(14-4-2)9(10)8-12/h5-7H,3-4H2,1-2H3
InChIKey
LYAUUADPQLFBTG-UHFFFAOYSA-N
Compound name
2,6-diethoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

191.09464 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.101916 139.1
[M+Na]+ 214.083858 149.6
[M-H]- 190.087364 142.8
[M+NH4]+ 209.128463 157.3
[M+K]+ 230.057798 147.2
[M+H-H2O]+ 174.091900 127.0
[M+HCOO]- 236.092841 160.0
[M+CH3COO]- 250.108491 196.8
[M+Na-2H]- 212.069306 144.8
[M]+ 191.09409142 138.0
[M]- 191.09518858 138.0
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