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

12
Patents

356.03864 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.04592 179.8
[M+Na]+ 379.02786 191.4
[M-H]- 355.03136 187.1
[M+NH4]+ 374.07246 193.2
[M+K]+ 395.00180 188.7
[M+H-H2O]+ 339.03590 172.1
[M+HCOO]- 401.03684 189.6
[M+CH3COO]- 415.05249 190.5
[M+Na-2H]- 377.01331 183.8
[M]+ 356.03809 181.8
[M]- 356.03919 181.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe