CID 497131

5-tert-butyl-2-(3-iodoprop-2-ynyl)tetrazole

Structural Information

Molecular Formula
C8H11IN4
SMILES
CC(C)(C)C1=NN(N=N1)CC#CI
InChI
InChI=1S/C8H11IN4/c1-8(2,3)7-10-12-13(11-7)6-4-5-9/h6H2,1-3H3
InChIKey
OXYRYMOSCVMRSJ-UHFFFAOYSA-N
Compound name
5-tert-butyl-2-(3-iodoprop-2-ynyl)tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

290.00284 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.01012 140.4
[M+Na]+ 312.99206 144.1
[M-H]- 288.99556 130.9
[M+NH4]+ 308.03666 150.4
[M+K]+ 328.96600 147.1
[M+H-H2O]+ 273.00010 122.9
[M+HCOO]- 335.00104 149.1
[M+CH3COO]- 349.01669 196.7
[M+Na-2H]- 310.97751 134.6
[M]+ 290.00229 133.9
[M]- 290.00339 133.9
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