CID 6476881

Schembl27482109

Structural Information

Molecular Formula
C12H15ClN4O2S
SMILES
C1COCCN1C(=O)/C=C/CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C12H15ClN4O2S/c13-9-8-10(14)16-12(15-9)20-7-1-2-11(18)17-3-5-19-6-4-17/h1-2,8H,3-7H2,(H2,14,15,16)/b2-1+
InChIKey
RGXUICXYKYYAAM-OWOJBTEDSA-N
Compound name
(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-morpholin-4-ylbut-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

314.06042 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06770 169.5
[M+Na]+ 337.04964 176.2
[M-H]- 313.05314 171.7
[M+NH4]+ 332.09424 179.4
[M+K]+ 353.02358 171.3
[M+H-H2O]+ 297.05768 160.8
[M+HCOO]- 359.05862 176.0
[M+CH3COO]- 373.07427 201.4
[M+Na-2H]- 335.03509 170.0
[M]+ 314.05987 169.4
[M]- 314.06097 169.4
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

patents stripe