CID 6476887

Schembl8177419

Structural Information

Molecular Formula
C13H19ClN4OS
SMILES
CCN(CC)C(=O)/C=C/C(C)SC1=NC(=CC(=N1)Cl)N
InChI
InChI=1S/C13H19ClN4OS/c1-4-18(5-2)12(19)7-6-9(3)20-13-16-10(14)8-11(15)17-13/h6-9H,4-5H2,1-3H3,(H2,15,16,17)/b7-6+
InChIKey
PUIUVVGYMSCPOK-VOTSOKGWSA-N
Compound name
(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-diethylpent-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

314.0968 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.10408 171.6
[M+Na]+ 337.08602 178.3
[M-H]- 313.08952 173.3
[M+NH4]+ 332.13062 185.0
[M+K]+ 353.05996 173.4
[M+H-H2O]+ 297.09406 164.0
[M+HCOO]- 359.09500 182.7
[M+CH3COO]- 373.11065 211.6
[M+Na-2H]- 335.07147 169.9
[M]+ 314.09625 176.0
[M]- 314.09735 176.0
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.