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

literature stripe

Patent stripe

patents stripe