CID 2452077

733030-55-2

Structural Information

Molecular Formula
C13H16ClN3O2S
SMILES
CCN(CC)C(=O)C1=C(C2=C(S1)N=C(NC2=O)CCl)C
InChI
InChI=1S/C13H16ClN3O2S/c1-4-17(5-2)13(19)10-7(3)9-11(18)15-8(6-14)16-12(9)20-10/h4-6H2,1-3H3,(H,15,16,18)
InChIKey
XNPCXDSYEQLGFL-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-N,N-diethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.0652 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.07248 168.5
[M+Na]+ 336.05442 179.9
[M-H]- 312.05792 171.8
[M+NH4]+ 331.09902 185.4
[M+K]+ 352.02836 174.5
[M+H-H2O]+ 296.06246 162.6
[M+HCOO]- 358.06340 181.1
[M+CH3COO]- 372.07905 206.3
[M+Na-2H]- 334.03987 168.4
[M]+ 313.06465 177.1
[M]- 313.06575 177.1
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.