CID 378707

Nsc661812

Structural Information

Molecular Formula
C20H15ClN4OS3
SMILES
CC1=NC2=C(C(=N1)SCC(=O)NC3=CC=C(C=C3)Cl)SC(=S)N2C4=CC=CC=C4
InChI
InChI=1S/C20H15ClN4OS3/c1-12-22-18-17(29-20(27)25(18)15-5-3-2-4-6-15)19(23-12)28-11-16(26)24-14-9-7-13(21)8-10-14/h2-10H,11H2,1H3,(H,24,26)
InChIKey
WSLLSEAPOBQYDB-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-2-[(5-methyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.00964 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.01692 197.4
[M+Na]+ 480.99886 210.4
[M-H]- 457.00236 204.5
[M+NH4]+ 476.04346 207.2
[M+K]+ 496.97280 199.2
[M+H-H2O]+ 441.00690 191.2
[M+HCOO]- 503.00784 200.0
[M+CH3COO]- 517.02349 206.3
[M+Na-2H]- 478.98431 198.0
[M]+ 458.00909 204.0
[M]- 458.01019 204.0
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.