CID 497165

4-[2-(3-iodoprop-2-ynyl)tetrazol-5-yl]benzonitrile

Structural Information

Molecular Formula
C11H6IN5
SMILES
C1=CC(=CC=C1C#N)C2=NN(N=N2)CC#CI
InChI
InChI=1S/C11H6IN5/c12-6-1-7-17-15-11(14-16-17)10-4-2-9(8-13)3-5-10/h2-5H,7H2
InChIKey
MAKVGUQZJPQEAR-UHFFFAOYSA-N
Compound name
4-[2-(3-iodoprop-2-ynyl)tetrazol-5-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

334.9668 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.97408 152.4
[M+Na]+ 357.95602 157.3
[M-H]- 333.95952 146.4
[M+NH4]+ 353.00062 157.5
[M+K]+ 373.92996 156.1
[M+H-H2O]+ 317.96406 131.7
[M+HCOO]- 379.96500 157.6
[M+CH3COO]- 393.98065 155.7
[M+Na-2H]- 355.94147 146.6
[M]+ 334.96625 142.3
[M]- 334.96735 142.3
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