CID 9903786

Tpca-1

Structural Information

Molecular Formula

C₁₂H₁₀FN₃O₂S

SMILES

C1=CC(=CC=C1C2=CC(=C(S2)NC(=O)N)C(=O)N)F

InChI

InChI=1S/C12H10FN3O2S/c13-7-3-1-6(2-4-7)9-5-8(10(14)17)11(19-9)16-12(15)18/h1-5H,(H2,14,17)(H3,15,16,18)

InChIKey

SAYGKHKXGCPTLX-UHFFFAOYSA-N

Compound name

2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 81
References: 687
Patents: 279.0478 Da
Monoisotopic Mass: 1.7
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]+	280.055076	159.2
[M+Na]+	302.037018	166.7
[M-H]-	278.040524	164.5
[M+NH4]+	297.081623	176.0
[M+K]+	318.010958	162.2
[M+H-H2O]+	262.045060	151.1
[M+HCOO]-	324.046001	179.0
[M+CH3COO]-	338.061651	203.4
[M+Na-2H]-	300.022466	157.8
[M]+	279.04725142	156.8
[M]-	279.04834858	156.8

Literature stripe

literature stripe

Patent stripe

patents stripe