CID 497125

5-benzyl-1-(3-iodoprop-2-ynyl)tetrazole

Structural Information

Molecular Formula
C11H9IN4
SMILES
C1=CC=C(C=C1)CC2=NN=NN2CC#CI
InChI
InChI=1S/C11H9IN4/c12-7-4-8-16-11(13-14-15-16)9-10-5-2-1-3-6-10/h1-3,5-6H,8-9H2
InChIKey
LWQKIIDWAXIYLS-UHFFFAOYSA-N
Compound name
5-benzyl-1-(3-iodoprop-2-ynyl)tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.98718 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.99446 144.7
[M+Na]+ 346.97640 148.4
[M-H]- 322.97990 136.6
[M+NH4]+ 342.02100 152.7
[M+K]+ 362.95034 148.2
[M+H-H2O]+ 306.98444 125.3
[M+HCOO]- 368.98538 154.8
[M+CH3COO]- 383.00103 150.7
[M+Na-2H]- 344.96185 139.1
[M]+ 323.98663 137.1
[M]- 323.98773 137.1
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.