CID 490670

Py 823

Structural Information

Molecular Formula
C14H12Cl2N4S
SMILES
CC1=C(SC2=NC(=NC(=C12)N)N)CC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C14H12Cl2N4S/c1-6-10(5-7-2-3-8(15)9(16)4-7)21-13-11(6)12(17)19-14(18)20-13/h2-4H,5H2,1H3,(H4,17,18,19,20)
InChIKey
FHSLFYZNNKTANU-UHFFFAOYSA-N
Compound name
6-[(3,4-dichlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

338.01596 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.02324 174.3
[M+Na]+ 361.00518 188.2
[M-H]- 337.00868 179.6
[M+NH4]+ 356.04978 190.2
[M+K]+ 376.97912 179.5
[M+H-H2O]+ 321.01322 168.2
[M+HCOO]- 383.01416 183.9
[M+CH3COO]- 397.02981 185.9
[M+Na-2H]- 358.99063 174.4
[M]+ 338.01541 180.1
[M]- 338.01651 180.1
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

No patent data available for this compound.