CID 130116266

1823921-48-7

Structural Information

Molecular Formula

C₅H₄ClN₃O₂

SMILES

COC(=O)C1=CN=C(N=N1)Cl

InChI

InChI=1S/C5H4ClN3O2/c1-11-4(10)3-2-7-5(6)9-8-3/h2H,1H3

InChIKey

LIDAKXNNFNPUKL-UHFFFAOYSA-N

Compound name

methyl 3-chloro-1,2,4-triazine-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 172.9992 Da
Monoisotopic Mass: 0.3
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]+	174.00648	128.5
[M+Na]+	195.98842	139.3
[M-H]-	171.99192	128.5
[M+NH4]+	191.03302	145.7
[M+K]+	211.96236	137.1
[M+H-H2O]+	155.99646	121.4
[M+HCOO]-	217.99740	145.4
[M+CH3COO]-	232.01305	175.9
[M+Na-2H]-	193.97387	136.7
[M]+	172.99865	132.1
[M]-	172.99975	132.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.