CID 6421295

Ucl-1390

Structural Information

Molecular Formula
C13H13N3O
SMILES
C1=CC(=CC=C1C#N)OCCCC2=CN=CN2
InChI
InChI=1S/C13H13N3O/c14-8-11-3-5-13(6-4-11)17-7-1-2-12-9-15-10-16-12/h3-6,9-10H,1-2,7H2,(H,15,16)
InChIKey
XQNBJFUWFIHAMW-UHFFFAOYSA-N
Compound name
4-[3-(1H-imidazol-5-yl)propoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

92
Patents

227.10587 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.11315 150.1
[M+Na]+ 250.09509 159.3
[M-H]- 226.09859 151.1
[M+NH4]+ 245.13969 164.3
[M+K]+ 266.06903 153.9
[M+H-H2O]+ 210.10313 134.6
[M+HCOO]- 272.10407 167.8
[M+CH3COO]- 286.11972 197.7
[M+Na-2H]- 248.08054 154.4
[M]+ 227.10532 145.0
[M]- 227.10642 145.0
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

No patent data available for this compound.