CID 497157

Chembl356024

Structural Information

Molecular Formula
C11H9IN4
SMILES
CC1=CC=C(C=C1)C2=NN(N=N2)CC#CI
InChI
InChI=1S/C11H9IN4/c1-9-3-5-10(6-4-9)11-13-15-16(14-11)8-2-7-12/h3-6H,8H2,1H3
InChIKey
DKHBCCALGSWZQX-UHFFFAOYSA-N
Compound name
2-(3-iodoprop-2-ynyl)-5-(4-methylphenyl)tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

323.98718 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.99446 144.4
[M+Na]+ 346.97640 148.9
[M-H]- 322.97990 136.7
[M+NH4]+ 342.02100 152.7
[M+K]+ 362.95034 148.8
[M+H-H2O]+ 306.98444 125.3
[M+HCOO]- 368.98538 154.6
[M+CH3COO]- 383.00103 150.7
[M+Na-2H]- 344.96185 138.2
[M]+ 323.98663 137.2
[M]- 323.98773 137.2
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