CID 3019915

84501-67-7

Structural Information

Molecular Formula

C₅H₉BrN₄O

SMILES

CCN1C(=O)N(N=N1)CCBr

InChI

InChI=1S/C5H9BrN4O/c1-2-9-5(11)10(4-3-6)8-7-9/h2-4H2,1H3

InChIKey

KQKSCWCKLKLXJS-UHFFFAOYSA-N

Compound name

1-(2-bromoethyl)-4-ethyltetrazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 219.99597 Da
Monoisotopic Mass: 1.4
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]+	221.00325	133.4
[M+Na]+	242.98519	147.9
[M-H]-	218.98869	135.4
[M+NH4]+	238.02979	152.7
[M+K]+	258.95913	137.7
[M+H-H2O]+	202.99323	132.0
[M+HCOO]-	264.99417	153.1
[M+CH3COO]-	279.00982	184.6
[M+Na-2H]-	240.97064	141.1
[M]+	219.99542	154.6
[M]-	219.99652	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe