CID 75478983

4-(2,2-diethoxyethyl)benzonitrile

Structural Information

Molecular Formula
C13H17NO2
SMILES
CCOC(CC1=CC=C(C=C1)C#N)OCC
InChI
InChI=1S/C13H17NO2/c1-3-15-13(16-4-2)9-11-5-7-12(10-14)8-6-11/h5-8,13H,3-4,9H2,1-2H3
InChIKey
YYXWJEFOWJNWJR-UHFFFAOYSA-N
Compound name
4-(2,2-diethoxyethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.12593 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.13321 149.2
[M+Na]+ 242.11515 157.8
[M-H]- 218.11865 152.1
[M+NH4]+ 237.15975 165.9
[M+K]+ 258.08909 155.2
[M+H-H2O]+ 202.12319 136.4
[M+HCOO]- 264.12413 168.5
[M+CH3COO]- 278.13978 201.9
[M+Na-2H]- 240.10060 153.2
[M]+ 219.12538 147.7
[M]- 219.12648 147.7
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

No patent data available for this compound.