CID 1285034

476486-22-3

Structural Information

Molecular Formula
C25H20ClN5O2S2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Cl)SCC(=O)NC5=CC6=C(C=C5)C=NN6
InChI
InChI=1S/C25H20ClN5O2S2/c26-15-6-9-17(10-7-15)31-24(33)22-18-3-1-2-4-20(18)35-23(22)29-25(31)34-13-21(32)28-16-8-5-14-12-27-30-19(14)11-16/h5-12H,1-4,13H2,(H,27,30)(H,28,32)
InChIKey
QCUONUDNVDMDQS-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-(1H-indazol-6-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.0747 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.08198 212.9
[M+Na]+ 544.06392 229.4
[M+NH4]+ 539.10852 220.8
[M+K]+ 560.03786 219.7
[M-H]- 520.06742 218.9
[M+Na-2H]- 542.04937 220.1
[M]+ 521.07415 218.2
[M]- 521.07525 218.2
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.