CID 5461916

Chembl2347004

Structural Information

Molecular Formula
C16H19IN2O
SMILES
C1CN(CCC1COC2=CC=C(C=C2)C#N)C/C=C/[123I]
InChI
InChI=1S/C16H19IN2O/c17-8-1-9-19-10-6-15(7-11-19)13-20-16-4-2-14(12-18)3-5-16/h1-5,8,15H,6-7,9-11,13H2/b8-1+/i17-4
InChIKey
QJRRQEZUOGOHQN-KCCIHRIDSA-N
Compound name
4-[[1-[(E)-3-(123I)iodanylprop-2-enyl]piperidin-4-yl]methoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.05533 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.06261 169.5
[M+Na]+ 401.04455 170.2
[M-H]- 377.04805 165.8
[M+NH4]+ 396.08915 178.1
[M+K]+ 417.01849 169.5
[M+H-H2O]+ 361.05259 151.7
[M+HCOO]- 423.05353 180.1
[M+CH3COO]- 437.06918 215.2
[M+Na-2H]- 399.03000 161.0
[M]+ 378.05478 159.9
[M]- 378.05588 159.9
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.