CID 3075332

Thieno(2,3-d)pyrimidin-4(3h)-one, 3-amino-2-((4-chlorophenyl)amino)-5,6-dimethyl-

Structural Information

Molecular Formula
C14H13ClN4OS
SMILES
CC1=C(SC2=C1C(=O)N(C(=N2)NC3=CC=C(C=C3)Cl)N)C
InChI
InChI=1S/C14H13ClN4OS/c1-7-8(2)21-12-11(7)13(20)19(16)14(18-12)17-10-5-3-9(15)4-6-10/h3-6H,16H2,1-2H3,(H,17,18)
InChIKey
YTIMWFGNOZDIBE-UHFFFAOYSA-N
Compound name
3-amino-2-(4-chloroanilino)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.04987 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.05715 170.8
[M+Na]+ 343.03909 184.8
[M-H]- 319.04259 177.5
[M+NH4]+ 338.08369 187.2
[M+K]+ 359.01303 177.1
[M+H-H2O]+ 303.04713 164.0
[M+HCOO]- 365.04807 186.6
[M+CH3COO]- 379.06372 183.5
[M+Na-2H]- 341.02454 172.8
[M]+ 320.04932 177.2
[M]- 320.05042 177.2
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.