CID 457383

Chembl107079

Structural Information

Molecular Formula
C13H11ClN4S
SMILES
CC1=C(C2=C(N=C(N=C2S1)N)N)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C13H11ClN4S/c1-6-9(7-2-4-8(14)5-3-7)10-11(15)17-13(16)18-12(10)19-6/h2-5H,1H3,(H4,15,16,17,18)
InChIKey
JWNWSLQXBITNEM-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

290.0393 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.04658 162.6
[M+Na]+ 313.02852 176.3
[M-H]- 289.03202 168.6
[M+NH4]+ 308.07312 179.9
[M+K]+ 329.00246 168.4
[M+H-H2O]+ 273.03656 156.0
[M+HCOO]- 335.03750 177.9
[M+CH3COO]- 349.05315 175.4
[M+Na-2H]- 311.01397 164.8
[M]+ 290.03875 166.7
[M]- 290.03985 166.7
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.