CID 3006666

1-(2-benzyloxyethoxymethyl)imidazole-4,5-dicarbonitrile

Structural Information

Molecular Formula
C15H14N4O2
SMILES
C1=CC=C(C=C1)COCCOCN2C=NC(=C2C#N)C#N
InChI
InChI=1S/C15H14N4O2/c16-8-14-15(9-17)19(11-18-14)12-21-7-6-20-10-13-4-2-1-3-5-13/h1-5,11H,6-7,10,12H2
InChIKey
QQTWVUTVFCJHLI-UHFFFAOYSA-N
Compound name
1-(2-phenylmethoxyethoxymethyl)imidazole-4,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.11166 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.118936 164.7
[M+Na]+ 305.100878 173.8
[M-H]- 281.104384 166.2
[M+NH4]+ 300.145483 173.7
[M+K]+ 321.074818 169.0
[M+H-H2O]+ 265.108920 146.1
[M+HCOO]- 327.109861 176.0
[M+CH3COO]- 341.125511 225.4
[M+Na-2H]- 303.086326 165.6
[M]+ 282.11111142 158.7
[M]- 282.11220858 158.7
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

No patent data available for this compound.