CID 497168

4-[2-(3-iodoprop-2-ynyl)tetrazol-5-yl]benzamide

Structural Information

Molecular Formula
C11H8IN5O
SMILES
C1=CC(=CC=C1C2=NN(N=N2)CC#CI)C(=O)N
InChI
InChI=1S/C11H8IN5O/c12-6-1-7-17-15-11(14-16-17)9-4-2-8(3-5-9)10(13)18/h2-5H,7H2,(H2,13,18)
InChIKey
KXQNHZYYCIXSQE-UHFFFAOYSA-N
Compound name
4-[2-(3-iodoprop-2-ynyl)tetrazol-5-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

352.97736 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.98464 157.0
[M+Na]+ 375.96658 160.2
[M-H]- 351.97008 149.1
[M+NH4]+ 371.01118 163.5
[M+K]+ 391.94052 160.5
[M+H-H2O]+ 335.97462 137.6
[M+HCOO]- 397.97556 166.8
[M+CH3COO]- 411.99121 162.0
[M+Na-2H]- 373.95203 148.8
[M]+ 352.97681 148.2
[M]- 352.97791 148.2
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