CID 275501

Trimethylenetetrazol

Structural Information

Molecular Formula

C₄H₆N₄

SMILES

C1CC2=NN=NN2C1

InChI

InChI=1S/C4H6N4/c1-2-4-5-6-7-8(4)3-1/h1-3H2

InChIKey

JQVQJNCRSPEZAV-UHFFFAOYSA-N

Compound name

6,7-dihydro-5H-pyrrolo[2,1-e]tetrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 110.05925 Da
Monoisotopic Mass: -0.6
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]+	111.06653	119.4
[M+Na]+	133.04847	130.4
[M+NH4]+	128.09307	127.6
[M+K]+	149.02241	128.9
[M-H]-	109.05197	118.6
[M+Na-2H]-	131.03392	124.5
[M]+	110.05870	120.4
[M]-	110.05980	120.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe