CID 135547222

303104-90-7

Structural Information

Molecular Formula

C₁₇H₁₅ClN₄O₃S

SMILES

CCOC1=C(C=CC(=C1)/C=N/NC(=O)C2=NNC(=C2)C3=CC=C(S3)Cl)O

InChI

InChI=1S/C17H15ClN4O3S/c1-2-25-14-7-10(3-4-13(14)23)9-19-22-17(24)12-8-11(20-21-12)15-5-6-16(18)26-15/h3-9,23H,2H2,1H3,(H,20,21)(H,22,24)/b19-9+

InChIKey

RIRRDSRKKLCORJ-DJKKODMXSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 390.05533 Da
Monoisotopic Mass: 3.8
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]+	391.062606	188.6
[M+Na]+	413.044548	198.3
[M-H]-	389.048054	196.6
[M+NH4]+	408.089153	201.5
[M+K]+	429.018488	191.5
[M+H-H2O]+	373.052590	180.8
[M+HCOO]-	435.053531	204.8
[M+CH3COO]-	449.069181	215.6
[M+Na-2H]-	411.029996	187.4
[M]+	390.05478142	195.3
[M]-	390.05587858	195.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.