CID 3622340

476484-17-0

Structural Information

Molecular Formula
C25H19BrF3N3O2S2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Br)SCC(=O)NC5=CC=CC(=C5)C(F)(F)F
InChI
InChI=1S/C25H19BrF3N3O2S2/c26-15-8-10-17(11-9-15)32-23(34)21-18-6-1-2-7-19(18)36-22(21)31-24(32)35-13-20(33)30-16-5-3-4-14(12-16)25(27,28)29/h3-5,8-12H,1-2,6-7,13H2,(H,30,33)
InChIKey
UYFRNOVGTMWUJQ-UHFFFAOYSA-N
Compound name
2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.00543 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.01271 214.3
[M+Na]+ 615.99465 226.6
[M-H]- 591.99815 221.4
[M+NH4]+ 611.03925 223.8
[M+K]+ 631.96859 211.3
[M+H-H2O]+ 576.00269 211.3
[M+HCOO]- 638.00363 217.8
[M+CH3COO]- 652.01928 222.8
[M+Na-2H]- 613.98010 216.3
[M]+ 593.00488 233.7
[M]- 593.00598 233.7
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.