CID 5917

Pentetrazol

Structural Information

Molecular Formula

C₆H₁₀N₄

SMILES

C1CCC2=NN=NN2CC1

InChI

InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2

InChIKey

CWRVKFFCRWGWCS-UHFFFAOYSA-N

Compound name

6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 8299
References: 44830
Patents: 138.09055 Da
Monoisotopic Mass: 0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	139.097826	124.4
[M+Na]+	161.079768	131.4
[M-H]-	137.083274	124.5
[M+NH4]+	156.124373	141.9
[M+K]+	177.053708	132.8
[M+H-H2O]+	121.087810	114.3
[M+HCOO]-	183.088751	141.9
[M+CH3COO]-	197.104401	136.4
[M+Na-2H]-	159.065216	132.0
[M]+	138.09000142	119.1
[M]-	138.09109858	119.1

Literature stripe

literature stripe

Patent stripe

patents stripe