CID 497120

5-cyclopropyl-1-(3-iodoprop-2-ynyl)tetrazole

Structural Information

Molecular Formula
C7H7IN4
SMILES
C1CC1C2=NN=NN2CC#CI
InChI
InChI=1S/C7H7IN4/c8-4-1-5-12-7(6-2-3-6)9-10-11-12/h6H,2-3,5H2
InChIKey
TVDBSSGCMFWLQV-UHFFFAOYSA-N
Compound name
5-cyclopropyl-1-(3-iodoprop-2-ynyl)tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

273.97153 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.97881 136.2
[M+Na]+ 296.96075 145.8
[M-H]- 272.96425 131.6
[M+NH4]+ 292.00535 144.2
[M+K]+ 312.93469 143.8
[M+H-H2O]+ 256.96879 120.4
[M+HCOO]- 318.96973 148.9
[M+CH3COO]- 332.98538 144.5
[M+Na-2H]- 294.94620 132.2
[M]+ 273.97098 132.4
[M]- 273.97208 132.4
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.