CID 3675791

585556-10-1

Structural Information

Molecular Formula

C₁₈H₁₇ClN₄O₃S

SMILES

COC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CO3)Cl

InChI

InChI=1S/C18H17ClN4O3S/c1-3-8-23-17(15-5-4-9-26-15)21-22-18(23)27-11-16(24)20-12-6-7-14(25-2)13(19)10-12/h3-7,9-10H,1,8,11H2,2H3,(H,20,24)

InChIKey

SYNGHPRQUYWPFS-UHFFFAOYSA-N

Compound name

N-(3-chloro-4-methoxyphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 404.07098 Da
Monoisotopic Mass: 3.3
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]+	405.078256	194.3
[M+Na]+	427.060198	205.2
[M-H]-	403.063704	202.8
[M+NH4]+	422.104803	205.0
[M+K]+	443.034138	199.7
[M+H-H2O]+	387.068240	185.8
[M+HCOO]-	449.069181	208.4
[M+CH3COO]-	463.084831	219.1
[M+Na-2H]-	425.045646	191.9
[M]+	404.07043142	204.5
[M]-	404.07152858	204.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.