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

literature stripe

Patent stripe

patents stripe