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 212.6
[M+Na]+ 544.06392 225.0
[M-H]- 520.06742 220.1
[M+NH4]+ 539.10852 221.5
[M+K]+ 560.03786 215.7
[M+H-H2O]+ 504.07196 206.4
[M+HCOO]- 566.07290 216.1
[M+CH3COO]- 580.08855 220.5
[M+Na-2H]- 542.04937 213.3
[M]+ 521.07415 220.4
[M]- 521.07525 220.4
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.