CID 457377

Chembl322861

Structural Information

Molecular Formula
C18H22N4O3S
SMILES
CC1=C(SC2=NC(=NC(=C12)N)N)CCC3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C18H22N4O3S/c1-9-13(26-17-14(9)16(19)21-18(20)22-17)6-5-10-7-11(23-2)15(25-4)12(8-10)24-3/h7-8H,5-6H2,1-4H3,(H4,19,20,21,22)
InChIKey
WRLXLJUKEGXYMH-UHFFFAOYSA-N
Compound name
5-methyl-6-[2-(3,4,5-trimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.14127 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14855 188.1
[M+Na]+ 397.13049 199.4
[M-H]- 373.13399 194.0
[M+NH4]+ 392.17509 201.1
[M+K]+ 413.10443 193.9
[M+H-H2O]+ 357.13853 179.8
[M+HCOO]- 419.13947 206.6
[M+CH3COO]- 433.15512 223.8
[M+Na-2H]- 395.11594 187.5
[M]+ 374.14072 196.6
[M]- 374.14182 196.6
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.