CID 6869541

303106-96-9

Structural Information

Molecular Formula

C₁₈H₁₇ClN₄O₄S

SMILES

COC1=CC(=C(C=C1/C=N/NC(=O)C2=NNC(=C2)C3=CC=C(S3)Cl)OC)OC

InChI

InChI=1S/C18H17ClN4O4S/c1-25-13-8-15(27-3)14(26-2)6-10(13)9-20-23-18(24)12-7-11(21-22-12)16-4-5-17(19)28-16/h4-9H,1-3H3,(H,21,22)(H,23,24)/b20-9+

InChIKey

SDPPFZODECAPNB-AWQFTUOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 420.06592 Da
Monoisotopic Mass: 3.7
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]+	421.073196	196.4
[M+Na]+	443.055138	206.5
[M-H]-	419.058644	205.9
[M+NH4]+	438.099743	208.8
[M+K]+	459.029078	201.0
[M+H-H2O]+	403.063180	188.3
[M+HCOO]-	465.064121	213.8
[M+CH3COO]-	479.079771	224.1
[M+Na-2H]-	441.040586	194.6
[M]+	420.06537142	206.9
[M]-	420.06646858	206.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.