CID 1989521

577960-68-0

Structural Information

Molecular Formula
C20H20BrN3O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=CC=C3Br)SC4=C2CCCC4
InChI
InChI=1S/C20H20BrN3O2S2/c1-2-24-19(26)17-12-7-3-6-10-15(12)28-18(17)23-20(24)27-11-16(25)22-14-9-5-4-8-13(14)21/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,22,25)
InChIKey
VYOLVJGNVUQMTL-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.01804 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.02532 184.0
[M+Na]+ 500.00726 196.6
[M-H]- 476.01076 192.2
[M+NH4]+ 495.05186 198.5
[M+K]+ 515.98120 182.4
[M+H-H2O]+ 460.01530 184.0
[M+HCOO]- 522.01624 192.2
[M+CH3COO]- 536.03189 195.5
[M+Na-2H]- 497.99271 187.4
[M]+ 477.01749 207.2
[M]- 477.01859 207.2
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.