CID 1997398

587012-18-8

Structural Information

Molecular Formula
C19H18Cl2N2OS2
SMILES
CCN1C(=O)C2=C(N=C1SCC3=C(C=CC=C3Cl)Cl)SC4=C2CCCC4
InChI
InChI=1S/C19H18Cl2N2OS2/c1-2-23-18(24)16-11-6-3-4-9-15(11)26-17(16)22-19(23)25-10-12-13(20)7-5-8-14(12)21/h5,7-8H,2-4,6,9-10H2,1H3
InChIKey
OQZKLTPNRQYCRM-UHFFFAOYSA-N
Compound name
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.02377 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.03105 191.8
[M+Na]+ 447.01299 204.7
[M-H]- 423.01649 197.7
[M+NH4]+ 442.05759 206.5
[M+K]+ 462.98693 195.9
[M+H-H2O]+ 407.02103 186.4
[M+HCOO]- 469.02197 191.8
[M+CH3COO]- 483.03762 201.7
[M+Na-2H]- 444.99844 190.4
[M]+ 424.02322 200.3
[M]- 424.02432 200.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.