CID 6869535

303106-98-1

Structural Information

Molecular Formula

C₁₇H₁₅ClN₄OS

SMILES

CCC1=CC=C(C=C1)/C=N/NC(=O)C2=NNC(=C2)C3=CC=C(S3)Cl

InChI

InChI=1S/C17H15ClN4OS/c1-2-11-3-5-12(6-4-11)10-19-22-17(23)14-9-13(20-21-14)15-7-8-16(18)24-15/h3-10H,2H2,1H3,(H,20,21)(H,22,23)/b19-10+

InChIKey

PGUFBZKBNAKMMW-VXLYETTFSA-N

Compound name

5-(5-chlorothiophen-2-yl)-N-[(E)-(4-ethylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 358.06552 Da
Monoisotopic Mass: 4.6
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]+	359.072796	183.7
[M+Na]+	381.054738	193.8
[M-H]-	357.058244	192.6
[M+NH4]+	376.099343	198.6
[M+K]+	397.028678	186.4
[M+H-H2O]+	341.062780	175.5
[M+HCOO]-	403.063721	201.0
[M+CH3COO]-	417.079371	195.0
[M+Na-2H]-	379.040186	182.8
[M]+	358.06497142	189.1
[M]-	358.06606858	189.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.