CID 60710203

1247628-40-5

Structural Information

Molecular Formula

C₅H₄N₄O₂

SMILES

C1=NC(=NN1CC(=O)O)C#N

InChI

InChI=1S/C5H4N4O2/c6-1-4-7-3-9(8-4)2-5(10)11/h3H,2H2,(H,10,11)

InChIKey

FFPPDHULQMPMJG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 152.03343 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]+	153.04071	125.5
[M+Na]+	175.02265	135.6
[M-H]-	151.02615	123.4
[M+NH4]+	170.06725	141.2
[M+K]+	190.99659	134.6
[M+H-H2O]+	135.03069	110.8
[M+HCOO]-	197.03163	142.4
[M+CH3COO]-	211.04728	184.6
[M+Na-2H]-	173.00810	130.5
[M]+	152.03288	120.5
[M]-	152.03398	120.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe