CID 986113

613227-82-0

Structural Information

Molecular Formula
C19H17ClN2O3S2
SMILES
COC(=O)CSC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1C4=CC=C(C=C4)Cl
InChI
InChI=1S/C19H17ClN2O3S2/c1-25-15(23)10-26-19-21-17-16(13-4-2-3-5-14(13)27-17)18(24)22(19)12-8-6-11(20)7-9-12/h6-9H,2-5,10H2,1H3
InChIKey
JTMRNABFKGAYES-UHFFFAOYSA-N
Compound name
methyl 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.03693 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.04421 191.7
[M+Na]+ 443.02615 203.1
[M-H]- 419.02965 198.0
[M+NH4]+ 438.07075 205.5
[M+K]+ 459.00009 195.9
[M+H-H2O]+ 403.03419 185.8
[M+HCOO]- 465.03513 196.2
[M+CH3COO]- 479.05078 201.6
[M+Na-2H]- 441.01160 191.6
[M]+ 420.03638 200.5
[M]- 420.03748 200.5
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.