CID 6507932

40236-41-7

Structural Information

Molecular Formula

C₁₃H₁₃N₅O₄S

SMILES

CC1=C(SC(=N1)/C=C/C2=CC=C(O2)[N+](=O)[O-])/C(=N\NC(=O)N)/C

InChI

InChI=1S/C13H13N5O4S/c1-7-12(8(2)16-17-13(14)19)23-10(15-7)5-3-9-4-6-11(22-9)18(20)21/h3-6H,1-2H3,(H3,14,17,19)/b5-3+,16-8-

InChIKey

HSEZQWGPQMDDCK-WEXCSPEVSA-N

Compound name

[(Z)-1-[4-methyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-thiazol-5-yl]ethylideneamino]urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 335.06882 Da
Monoisotopic Mass: 2.2
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]+	336.076096	176.7
[M+Na]+	358.058038	182.9
[M-H]-	334.061544	185.1
[M+NH4]+	353.102643	190.2
[M+K]+	374.031978	176.4
[M+H-H2O]+	318.066080	172.9
[M+HCOO]-	380.067021	200.3
[M+CH3COO]-	394.082671	207.7
[M+Na-2H]-	356.043486	178.8
[M]+	335.06827142	178.3
[M]-	335.06936858	178.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.