CID 2808101

Maybridge4_000824

Structural Information

Molecular Formula

C₁₄H₁₀N₂O₄S

SMILES

COC(=O)C1=C(C=CS1)NN2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C14H10N2O4S/c1-20-14(19)11-10(6-7-21-11)15-16-12(17)8-4-2-3-5-9(8)13(16)18/h2-7,15H,1H3

InChIKey

RRAADMIRPQBKHY-UHFFFAOYSA-N

Compound name

methyl 3-[(1,3-dioxoisoindol-2-yl)amino]thiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 0
Patents: 302.03613 Da
Monoisotopic Mass: 3.2
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]+	303.043406	166.6
[M+Na]+	325.025348	176.6
[M-H]-	301.028854	174.5
[M+NH4]+	320.069953	185.5
[M+K]+	340.999288	173.2
[M+H-H2O]+	285.033390	160.8
[M+HCOO]-	347.034331	186.1
[M+CH3COO]-	361.049981	202.1
[M+Na-2H]-	323.010796	166.2
[M]+	302.03558142	171.8
[M]-	302.03667858	171.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.