CID 457373

Chembl104787

Structural Information

Molecular Formula
C16H18N4O2S
SMILES
CC1=C(SC2=NC(=NC(=C12)N)N)CC3=C(C=CC(=C3)OC)OC
InChI
InChI=1S/C16H18N4O2S/c1-8-12(23-15-13(8)14(17)19-16(18)20-15)7-9-6-10(21-2)4-5-11(9)22-3/h4-6H,7H2,1-3H3,(H4,17,18,19,20)
InChIKey
WVIZZYJRTWDOHO-UHFFFAOYSA-N
Compound name
6-[(2,5-dimethoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

330.11505 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.12233 175.7
[M+Na]+ 353.10427 187.5
[M-H]- 329.10777 181.7
[M+NH4]+ 348.14887 190.5
[M+K]+ 369.07821 181.7
[M+H-H2O]+ 313.11231 167.7
[M+HCOO]- 375.11325 194.8
[M+CH3COO]- 389.12890 187.5
[M+Na-2H]- 351.08972 176.6
[M]+ 330.11450 181.9
[M]- 330.11560 181.9
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.