CID 497133

5-heptyl-2-(3-iodoprop-2-ynyl)tetrazole

Structural Information

Molecular Formula
C11H17IN4
SMILES
CCCCCCCC1=NN(N=N1)CC#CI
InChI
InChI=1S/C11H17IN4/c1-2-3-4-5-6-8-11-13-15-16(14-11)10-7-9-12/h2-6,8,10H2,1H3
InChIKey
CXIPNQFRXIGOHJ-UHFFFAOYSA-N
Compound name
5-heptyl-2-(3-iodoprop-2-ynyl)tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

332.0498 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.05708 146.9
[M+Na]+ 355.03902 149.2
[M-H]- 331.04252 136.6
[M+NH4]+ 350.08362 155.4
[M+K]+ 371.01296 151.1
[M+H-H2O]+ 315.04706 128.3
[M+HCOO]- 377.04800 156.2
[M+CH3COO]- 391.06365 204.5
[M+Na-2H]- 353.02447 139.6
[M]+ 332.04925 141.9
[M]- 332.05035 141.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.