CID 497154

Chembl152108

Structural Information

Molecular Formula
C10H7IN4
SMILES
C1=CC=C(C=C1)C2=NN(N=N2)CC#CI
InChI
InChI=1S/C10H7IN4/c11-7-4-8-15-13-10(12-14-15)9-5-2-1-3-6-9/h1-3,5-6H,8H2
InChIKey
GBWPJTGCAFCQTL-UHFFFAOYSA-N
Compound name
2-(3-iodoprop-2-ynyl)-5-phenyltetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

309.97153 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.97881 140.6
[M+Na]+ 332.96075 144.7
[M-H]- 308.96425 132.7
[M+NH4]+ 328.00535 149.2
[M+K]+ 348.93469 144.8
[M+H-H2O]+ 292.96879 121.4
[M+HCOO]- 354.96973 151.1
[M+CH3COO]- 368.98538 147.0
[M+Na-2H]- 330.94620 135.5
[M]+ 309.97098 132.8
[M]- 309.97208 132.8
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