CID 135406868

Nitrotriazolone

Structural Information

Molecular Formula

C₂H₂N₄O₃

SMILES

C1(=O)NC(=NN1)[N+](=O)[O-]

InChI

InChI=1S/C2H2N4O3/c7-2-3-1(4-5-2)6(8)9/h(H2,3,4,5,7)

InChIKey

QJTIRVUEVSKJTK-UHFFFAOYSA-N

Compound name

3-nitro-1,4-dihydro-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 20
References: 652
Patents: 130.0127 Da
Monoisotopic Mass: -0.5
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]+	131.01998	117.9
[M+Na]+	153.00192	127.2
[M-H]-	129.00542	116.0
[M+NH4]+	148.04652	135.4
[M+K]+	168.97586	121.2
[M+H-H2O]+	113.00996	115.8
[M+HCOO]-	175.01090	140.2
[M+CH3COO]-	189.02655	156.5
[M+Na-2H]-	150.98737	127.5
[M]+	130.01215	113.3
[M]-	130.01325	113.3

Literature stripe

literature stripe

Patent stripe

patents stripe