CID 457374

Chembl322585

Structural Information

Molecular Formula
C17H20N4O2S
SMILES
CC1=C(SC2=NC(=NC(=C12)N)N)CCC3=C(C=CC(=C3)OC)OC
InChI
InChI=1S/C17H20N4O2S/c1-9-13(24-16-14(9)15(18)20-17(19)21-16)7-4-10-8-11(22-2)5-6-12(10)23-3/h5-6,8H,4,7H2,1-3H3,(H4,18,19,20,21)
InChIKey
CORRFHRBZLKMLF-UHFFFAOYSA-N
Compound name
6-[2-(2,5-dimethoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

344.1307 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.13798 180.0
[M+Na]+ 367.11992 191.3
[M-H]- 343.12342 185.8
[M+NH4]+ 362.16452 194.2
[M+K]+ 383.09386 185.3
[M+H-H2O]+ 327.12796 171.8
[M+HCOO]- 389.12890 198.8
[M+CH3COO]- 403.14455 191.3
[M+Na-2H]- 365.10537 180.4
[M]+ 344.13015 186.5
[M]- 344.13125 186.5
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.