CID 3867214

618432-09-0

Structural Information

Molecular Formula
C28H22ClN3O2S2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Cl)SCC(=O)NC5=CC=CC6=CC=CC=C65
InChI
InChI=1S/C28H22ClN3O2S2/c29-18-12-14-19(15-13-18)32-27(34)25-21-9-3-4-11-23(21)36-26(25)31-28(32)35-16-24(33)30-22-10-5-7-17-6-1-2-8-20(17)22/h1-2,5-8,10,12-15H,3-4,9,11,16H2,(H,30,33)
InChIKey
UNVKATLXJSFAPA-UHFFFAOYSA-N
Compound name
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.08417 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.09145 217.7
[M+Na]+ 554.07339 227.7
[M-H]- 530.07689 226.6
[M+NH4]+ 549.11799 226.9
[M+K]+ 570.04733 218.4
[M+H-H2O]+ 514.08143 209.7
[M+HCOO]- 576.08237 221.3
[M+CH3COO]- 590.09802 225.0
[M+Na-2H]- 552.05884 219.6
[M]+ 531.08362 224.3
[M]- 531.08472 224.3
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.