CID 2826559

Nsc201961

Structural Information

Molecular Formula

C₁₆H₁₇N₃O₂S

SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)NC2=C(C=CC=N2)C

InChI

InChI=1S/C16H17N3O2S/c1-3-21-15(20)12-6-8-13(9-7-12)18-16(22)19-14-11(2)5-4-10-17-14/h4-10H,3H2,1-2H3,(H2,17,18,19,22)

InChIKey

MZOXIQDTWDSLBV-UHFFFAOYSA-N

Compound name

ethyl 4-[(3-methyl-2-pyridinyl)carbamothioylamino]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 315.10416 Da
Monoisotopic Mass: 2.9
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]+	316.111436	172.9
[M+Na]+	338.093378	178.9
[M-H]-	314.096884	178.2
[M+NH4]+	333.137983	185.8
[M+K]+	354.067318	174.0
[M+H-H2O]+	298.101420	164.0
[M+HCOO]-	360.102361	190.9
[M+CH3COO]-	374.118011	208.8
[M+Na-2H]-	336.078826	174.6
[M]+	315.10361142	174.6
[M]-	315.10470858	174.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.