CID 6890813

303103-98-2

Structural Information

Molecular Formula

C₁₈H₁₈N₄O₂S

SMILES

CCCOC1=CC=C(C=C1)/C=N/NC(=O)C2=NNC(=C2)C3=CC=CS3

InChI

InChI=1S/C18H18N4O2S/c1-2-9-24-14-7-5-13(6-8-14)12-19-22-18(23)16-11-15(20-21-16)17-4-3-10-25-17/h3-8,10-12H,2,9H2,1H3,(H,20,21)(H,22,23)/b19-12+

InChIKey

MJKPLTYLUVBPCL-XDHOZWIPSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 354.11505 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]+	355.122326	181.6
[M+Na]+	377.104268	189.6
[M-H]-	353.107774	190.2
[M+NH4]+	372.148873	195.4
[M+K]+	393.078208	184.0
[M+H-H2O]+	337.112310	172.6
[M+HCOO]-	399.113251	203.6
[M+CH3COO]-	413.128901	212.7
[M+Na-2H]-	375.089716	182.0
[M]+	354.11450142	186.3
[M]-	354.11559858	186.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.