CID 457378

5-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C16H18N4O2S
SMILES
COC1=CC(=C(C=C1)OC)CCC2=CSC3=NC(=NC(=C23)N)N
InChI
InChI=1S/C16H18N4O2S/c1-21-11-5-6-12(22-2)9(7-11)3-4-10-8-23-15-13(10)14(17)19-16(18)20-15/h5-8H,3-4H2,1-2H3,(H4,17,18,19,20)
InChIKey
XJFDLPAAAIBWID-UHFFFAOYSA-N
Compound name
5-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

330.11505 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.12233 174.6
[M+Na]+ 353.10427 185.6
[M-H]- 329.10777 180.2
[M+NH4]+ 348.14887 189.1
[M+K]+ 369.07821 179.8
[M+H-H2O]+ 313.11231 166.4
[M+HCOO]- 375.11325 193.8
[M+CH3COO]- 389.12890 186.1
[M+Na-2H]- 351.08972 176.3
[M]+ 330.11450 180.3
[M]- 330.11560 180.3
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

patents stripe