CID 3021461

1-isobutyl-5-methyl-1h-tetrazole

Structural Information

Molecular Formula

C₆H₁₂N₄

SMILES

CC1=NN=NN1CC(C)C

InChI

InChI=1S/C6H12N4/c1-5(2)4-10-6(3)7-8-9-10/h5H,4H2,1-3H3

InChIKey

OUEULNVXHMKTKS-UHFFFAOYSA-N

Compound name

5-methyl-1-(2-methylpropyl)tetrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 140.1062 Da
Monoisotopic Mass: 1.2
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]+	141.113476	130.2
[M+Na]+	163.095418	139.7
[M-H]-	139.098924	128.7
[M+NH4]+	158.140023	148.5
[M+K]+	179.069358	138.9
[M+H-H2O]+	123.103460	121.9
[M+HCOO]-	185.104401	150.1
[M+CH3COO]-	199.120051	175.7
[M+Na-2H]-	161.080866	135.4
[M]+	140.10565142	131.5
[M]-	140.10674858	131.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe