CID 13989241

21733-05-1

Structural Information

Molecular Formula

C₄H₄ClN₃O₂

SMILES

COC(=O)C1=NNC(=N1)Cl

InChI

InChI=1S/C4H4ClN3O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H,6,7,8)

InChIKey

NDZVUEAMBRJIIJ-UHFFFAOYSA-N

Compound name

methyl 5-chloro-1H-1,2,4-triazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 160.9992 Da
Monoisotopic Mass: 1.1
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]+	162.006476	127.3
[M+Na]+	183.988418	137.8
[M-H]-	159.991924	126.0
[M+NH4]+	179.033023	146.0
[M+K]+	199.962358	135.3
[M+H-H2O]+	143.996460	120.6
[M+HCOO]-	205.997401	143.6
[M+CH3COO]-	220.013051	170.3
[M+Na-2H]-	181.973866	132.6
[M]+	160.99865142	129.1
[M]-	160.99974858	129.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe