CID 457379

Chembl104379

Structural Information

Molecular Formula
C17H20N4O2S
SMILES
COC1=CC(=C(C=C1)OC)CCCC2=CSC3=NC(=NC(=C23)N)N
InChI
InChI=1S/C17H20N4O2S/c1-22-12-6-7-13(23-2)10(8-12)4-3-5-11-9-24-16-14(11)15(18)20-17(19)21-16/h6-9H,3-5H2,1-2H3,(H4,18,19,20,21)
InChIKey
LLLLRNWQWTZFCF-UHFFFAOYSA-N
Compound name
5-[3-(2,5-dimethoxyphenyl)propyl]thieno[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.1307 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.13798 178.8
[M+Na]+ 367.11992 189.4
[M-H]- 343.12342 184.3
[M+NH4]+ 362.16452 192.8
[M+K]+ 383.09386 183.3
[M+H-H2O]+ 327.12796 170.5
[M+HCOO]- 389.12890 197.8
[M+CH3COO]- 403.14455 189.9
[M+Na-2H]- 365.10537 180.1
[M]+ 344.13015 184.9
[M]- 344.13125 184.9
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.