CID 6475111

Chembl123959

Structural Information

Molecular Formula
C12H17ClN4OS
SMILES
CCN(CC)C(=O)/C=C/CSC1=NC(=CC(=N1)Cl)N
InChI
InChI=1S/C12H17ClN4OS/c1-3-17(4-2)11(18)6-5-7-19-12-15-9(13)8-10(14)16-12/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16)/b6-5+
InChIKey
WSYFORMNOZEAEJ-AATRIKPKSA-N
Compound name
(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylbut-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

300.08115 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08843 167.3
[M+Na]+ 323.07037 174.8
[M-H]- 299.07387 169.1
[M+NH4]+ 318.11497 181.4
[M+K]+ 339.04431 169.6
[M+H-H2O]+ 283.07841 159.7
[M+HCOO]- 345.07935 179.8
[M+CH3COO]- 359.09500 207.8
[M+Na-2H]- 321.05582 167.1
[M]+ 300.08060 171.9
[M]- 300.08170 171.9
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.