CID 2811394

Oprea1_224333

Structural Information

Molecular Formula

C₁₂H₉N₃O₅S

SMILES

COC(=O)C1=CSC=C1NC(=O)C2=NC=CN=C2C(=O)O

InChI

InChI=1S/C12H9N3O5S/c1-20-12(19)6-4-21-5-7(6)15-10(16)8-9(11(17)18)14-3-2-13-8/h2-5H,1H3,(H,15,16)(H,17,18)

InChIKey

WPYZSRJUWLANHA-UHFFFAOYSA-N

Compound name

3-[(4-methoxycarbonylthiophen-3-yl)carbamoyl]pyrazine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 307.0263 Da
Monoisotopic Mass: 0.9
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]+	308.033576	165.6
[M+Na]+	330.015518	173.0
[M-H]-	306.019024	169.4
[M+NH4]+	325.060123	178.6
[M+K]+	345.989458	170.4
[M+H-H2O]+	290.023560	157.8
[M+HCOO]-	352.024501	181.8
[M+CH3COO]-	366.040151	199.3
[M+Na-2H]-	328.000966	165.3
[M]+	307.02575142	169.3
[M]-	307.02684858	169.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.