CID 457376

Chembl322315

Structural Information

Molecular Formula
C17H20N4O3S
SMILES
CC1=C(SC2=NC(=NC(=C12)N)N)CC3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C17H20N4O3S/c1-8-12(25-16-13(8)15(18)20-17(19)21-16)7-9-5-10(22-2)14(24-4)11(6-9)23-3/h5-6H,7H2,1-4H3,(H4,18,19,20,21)
InChIKey
XUIJYXWWCHQIJA-UHFFFAOYSA-N
Compound name
5-methyl-6-[(3,4,5-trimethoxyphenyl)methyl]thieno[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

360.1256 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.13288 183.8
[M+Na]+ 383.11482 195.6
[M-H]- 359.11832 189.9
[M+NH4]+ 378.15942 197.4
[M+K]+ 399.08876 190.3
[M+H-H2O]+ 343.12286 175.7
[M+HCOO]- 405.12380 202.7
[M+CH3COO]- 419.13945 220.8
[M+Na-2H]- 381.10027 183.7
[M]+ 360.12505 192.0
[M]- 360.12615 192.0
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.