CID 71571306

Pf-06282999

Structural Information

Molecular Formula
C13H12ClN3O3S
SMILES
COC1=C(C=C(C=C1)Cl)C2=CC(=O)NC(=S)N2CC(=O)N
InChI
InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)
InChIKey
ICYNYWFGIDGBRD-UHFFFAOYSA-N
Compound name
2-[6-(5-chloro-2-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

35
Patents

325.02878 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.03606 168.3
[M+Na]+ 348.01800 179.4
[M-H]- 324.02150 171.9
[M+NH4]+ 343.06260 180.5
[M+K]+ 363.99194 172.0
[M+H-H2O]+ 308.02604 161.2
[M+HCOO]- 370.02698 179.6
[M+CH3COO]- 384.04263 204.7
[M+Na-2H]- 346.00345 168.2
[M]+ 325.02823 172.2
[M]- 325.02933 172.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe