CID 1990190

578700-23-9

Structural Information

Molecular Formula
C23H16ClF2N3O2S2
SMILES
C1CC2=C(C1)SC3=C2C(=O)N(C(=N3)SCC(=O)NC4=C(C=C(C=C4)F)F)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C23H16ClF2N3O2S2/c24-12-4-7-14(8-5-12)29-22(31)20-15-2-1-3-18(15)33-21(20)28-23(29)32-11-19(30)27-17-9-6-13(25)10-16(17)26/h4-10H,1-3,11H2,(H,27,30)
InChIKey
AGOIBTYVMDRNQF-UHFFFAOYSA-N
Compound name
2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.03406 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.04134 207.9
[M+Na]+ 526.02328 221.1
[M+NH4]+ 521.06788 214.9
[M+K]+ 541.99722 212.3
[M-H]- 502.02678 211.3
[M+Na-2H]- 524.00873 213.3
[M]+ 503.03351 211.8
[M]- 503.03461 211.8
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.