CID 497164

5-(4-fluorophenyl)-2-(3-iodoprop-2-ynyl)tetrazole

Structural Information

Molecular Formula
C10H6FIN4
SMILES
C1=CC(=CC=C1C2=NN(N=N2)CC#CI)F
InChI
InChI=1S/C10H6FIN4/c11-9-4-2-8(3-5-9)10-13-15-16(14-10)7-1-6-12/h2-5H,7H2
InChIKey
MKBRPEWUVCBKAC-UHFFFAOYSA-N
Compound name
5-(4-fluorophenyl)-2-(3-iodoprop-2-ynyl)tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

327.96213 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.96941 140.2
[M+Na]+ 350.95135 144.9
[M-H]- 326.95485 131.4
[M+NH4]+ 345.99595 148.3
[M+K]+ 366.92529 144.8
[M+H-H2O]+ 310.95939 120.4
[M+HCOO]- 372.96033 149.9
[M+CH3COO]- 386.97598 146.5
[M+Na-2H]- 348.93680 134.1
[M]+ 327.96158 131.8
[M]- 327.96268 131.8
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