CID 195253

118288-67-8

Structural Information

Molecular Formula

C₁₈H₁₃ClN₂O₂S

SMILES

C1CS(=O)C2=CC=CC=C2C3=NN(C(=O)C=C31)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C18H13ClN2O2S/c19-13-5-7-14(8-6-13)21-17(22)11-12-9-10-24(23)16-4-2-1-3-15(16)18(12)20-21/h1-8,11H,9-10H2

InChIKey

WHMCSFWQVGJBGM-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-7-oxo-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 18
Patents: 356.03864 Da
Monoisotopic Mass: 2.7
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]+	357.045916	179.8
[M+Na]+	379.027858	191.4
[M-H]-	355.031364	187.1
[M+NH4]+	374.072463	193.2
[M+K]+	395.001798	188.7
[M+H-H2O]+	339.035900	172.1
[M+HCOO]-	401.036841	189.6
[M+CH3COO]-	415.052491	190.5
[M+Na-2H]-	377.013306	183.8
[M]+	356.03809142	181.8
[M]-	356.03918858	181.8

Literature stripe

literature stripe

Patent stripe

patents stripe