CID 135718475

202415-39-2

Structural Information

Molecular Formula

C₄H₆N₄O₂

SMILES

CC(=O)CN1C(=O)NN=N1

InChI

InChI=1S/C4H6N4O2/c1-3(9)2-8-4(10)5-6-7-8/h2H2,1H3,(H,5,7,10)

InChIKey

UPSCHLGKPUGLFS-UHFFFAOYSA-N

Compound name

4-(2-oxopropyl)-1H-tetrazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 142.04907 Da
Monoisotopic Mass: -0.2
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]+	143.05635	126.1
[M+Na]+	165.03829	136.3
[M-H]-	141.04179	123.6
[M+NH4]+	160.08289	143.3
[M+K]+	181.01223	134.8
[M+H-H2O]+	125.04633	118.3
[M+HCOO]-	187.04727	146.0
[M+CH3COO]-	201.06292	169.4
[M+Na-2H]-	163.02374	131.7
[M]+	142.04852	126.2
[M]-	142.04962	126.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe