CID 2810886

Oprea1_604712

Structural Information

Molecular Formula

C₁₆H₁₆N₄O₄S

SMILES

C1CN(CCN(C1)C(=O)C2=NC=CN=C2C(=O)O)C(=O)C3=CC=CS3

InChI

InChI=1S/C16H16N4O4S/c21-14(11-3-1-10-25-11)19-6-2-7-20(9-8-19)15(22)12-13(16(23)24)18-5-4-17-12/h1,3-5,10H,2,6-9H2,(H,23,24)

InChIKey

IINMPKWQIARZIZ-UHFFFAOYSA-N

Compound name

3-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrazine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 360.08923 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]+	361.096506	181.0
[M+Na]+	383.078448	184.7
[M-H]-	359.081954	185.3
[M+NH4]+	378.123053	188.2
[M+K]+	399.052388	185.8
[M+H-H2O]+	343.086490	170.1
[M+HCOO]-	405.087431	189.2
[M+CH3COO]-	419.103081	188.2
[M+Na-2H]-	381.063896	177.1
[M]+	360.08868142	176.6
[M]-	360.08977858	176.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.