CID 4400704

5-pentyl-2h-tetrazole

Structural Information

Molecular Formula
C6H12N4
SMILES
CCCCCC1=NNN=N1
InChI
InChI=1S/C6H12N4/c1-2-3-4-5-6-7-9-10-8-6/h2-5H2,1H3,(H,7,8,9,10)
InChIKey
OKIYPFZZDQLNMP-UHFFFAOYSA-N
Compound name
5-pentyl-2H-tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

6127
Patents

140.1062 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.113476 130.7
[M+Na]+ 163.095418 138.9
[M-H]- 139.098924 127.2
[M+NH4]+ 158.140023 147.9
[M+K]+ 179.069358 136.9
[M+H-H2O]+ 123.103460 122.1
[M+HCOO]- 185.104401 150.0
[M+CH3COO]- 199.120051 171.1
[M+Na-2H]- 161.080866 137.2
[M]+ 140.10565142 130.3
[M]- 140.10674858 130.3
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