CID 1242264

116419-36-4

Structural Information

Molecular Formula

C₄H₄N₄O₄

SMILES

C1=NC(=NN1CC(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C4H4N4O4/c9-3(10)1-7-2-5-4(6-7)8(11)12/h2H,1H2,(H,9,10)

InChIKey

JNJSKDYVVRMEPN-UHFFFAOYSA-N

Compound name

2-(3-nitro-1,2,4-triazol-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 172.02325 Da
Monoisotopic Mass: -0.7
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]+	173.03053	128.8
[M+Na]+	195.01247	137.2
[M-H]-	171.01597	128.1
[M+NH4]+	190.05707	145.2
[M+K]+	210.98641	132.7
[M+H-H2O]+	155.02051	126.1
[M+HCOO]-	217.02145	151.2
[M+CH3COO]-	231.03710	168.1
[M+Na-2H]-	192.99792	137.0
[M]+	172.02270	127.5
[M]-	172.02380	127.5

Literature stripe

literature stripe

Patent stripe

patents stripe