CID 497158

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

Structural Information

Molecular Formula
C10H6IN5O2
SMILES
C1=CC(=CC=C1C2=NN(N=N2)CC#CI)[N+](=O)[O-]
InChI
InChI=1S/C10H6IN5O2/c11-6-1-7-15-13-10(12-14-15)8-2-4-9(5-3-8)16(17)18/h2-5H,7H2
InChIKey
VTPLZYBINOUDJN-UHFFFAOYSA-N
Compound name
2-(3-iodoprop-2-ynyl)-5-(4-nitrophenyl)tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

354.95663 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.96391 159.2
[M+Na]+ 377.94585 162.2
[M-H]- 353.94935 151.9
[M+NH4]+ 372.99045 165.4
[M+K]+ 393.91979 159.3
[M+H-H2O]+ 337.95389 143.5
[M+HCOO]- 399.95483 170.3
[M+CH3COO]- 413.97048 200.4
[M+Na-2H]- 375.93130 154.3
[M]+ 354.95608 150.0
[M]- 354.95718 150.0
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