CID 23352292

2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzonitrile

Structural Information

Molecular Formula
C22H20ClN3O
SMILES
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C#N)C=O)Cl
InChI
InChI=1S/C22H20ClN3O/c1-2-3-8-21-25-22(23)20(15-27)26(21)14-16-9-11-17(12-10-16)19-7-5-4-6-18(19)13-24/h4-7,9-12,15H,2-3,8,14H2,1H3
InChIKey
UYWHRPJKNDNURE-UHFFFAOYSA-N
Compound name
2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

37
Patents

377.1295 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.13678 192.0
[M+Na]+ 400.11872 203.7
[M-H]- 376.12222 196.7
[M+NH4]+ 395.16332 202.4
[M+K]+ 416.09266 193.5
[M+H-H2O]+ 360.12676 175.1
[M+HCOO]- 422.12770 205.2
[M+CH3COO]- 436.14335 200.4
[M+Na-2H]- 398.10417 190.6
[M]+ 377.12895 191.4
[M]- 377.13005 191.4
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