CID 103430

1h-imidazole-1-propanenitrile, 4,5-bis[(2-cyanoethoxy)methyl]-2-phenyl-

Structural Information

Molecular Formula
C20H21N5O2
SMILES
C1=CC=C(C=C1)C2=NC(=C(N2CCC#N)COCCC#N)COCCC#N
InChI
InChI=1S/C20H21N5O2/c21-9-4-12-25-19(16-27-14-6-11-23)18(15-26-13-5-10-22)24-20(25)17-7-2-1-3-8-17/h1-3,7-8H,4-6,12-16H2
InChIKey
XGQUSGCBVBFRGX-UHFFFAOYSA-N
Compound name
3-[4,5-bis(2-cyanoethoxymethyl)-2-phenylimidazol-1-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

375
Patents

363.16953 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.176806 176.3
[M+Na]+ 386.158748 182.9
[M-H]- 362.162254 178.1
[M+NH4]+ 381.203353 180.3
[M+K]+ 402.132688 178.6
[M+H-H2O]+ 346.166790 160.7
[M+HCOO]- 408.167731 180.5
[M+CH3COO]- 422.183381 245.9
[M+Na-2H]- 384.144196 173.6
[M]+ 363.16898142 170.1
[M]- 363.17007858 170.1
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