CID 497169

2-(3-iodoprop-2-ynyl)-5-[4-(2h-tetrazol-5-yl)phenyl]tetrazole

Structural Information

Molecular Formula
C11H7IN8
SMILES
C1=CC(=CC=C1C2=NNN=N2)C3=NN(N=N3)CC#CI
InChI
InChI=1S/C11H7IN8/c12-6-1-7-20-16-11(15-19-20)9-4-2-8(3-5-9)10-13-17-18-14-10/h2-5H,7H2,(H,13,14,17,18)
InChIKey
GJLAIVCXIAMZIK-UHFFFAOYSA-N
Compound name
2-(3-iodoprop-2-ynyl)-5-[4-(2H-tetrazol-5-yl)phenyl]tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

377.98383 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.99111 146.2
[M+Na]+ 400.97305 151.0
[M-H]- 376.97655 135.4
[M+NH4]+ 396.01765 148.0
[M+K]+ 416.94699 149.5
[M+H-H2O]+ 360.98109 124.3
[M+HCOO]- 422.98203 152.8
[M+CH3COO]- 436.99768 150.4
[M+Na-2H]- 398.95850 139.9
[M]+ 377.98328 138.4
[M]- 377.98438 138.4
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

No patent data available for this compound.