CID 473737

Chembl122214

Structural Information

Molecular Formula
C17H20BrN5O3S
SMILES
CN(CC1=C(SC2=NC(=NC(=C12)N)N)Br)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C17H20BrN5O3S/c1-23(8-5-10(24-2)13(26-4)11(6-8)25-3)7-9-12-15(19)21-17(20)22-16(12)27-14(9)18/h5-6H,7H2,1-4H3,(H4,19,20,21,22)
InChIKey
HPGJTMPJCSSCEX-UHFFFAOYSA-N
Compound name
6-bromo-5-[(3,4,5-trimethoxy-N-methylanilino)methyl]thieno[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

453.04703 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.05431 186.6
[M+Na]+ 476.03625 199.4
[M-H]- 452.03975 195.9
[M+NH4]+ 471.08085 200.3
[M+K]+ 492.01019 187.3
[M+H-H2O]+ 436.04429 183.2
[M+HCOO]- 498.04523 204.4
[M+CH3COO]- 512.06088 235.7
[M+Na-2H]- 474.02170 188.7
[M]+ 453.04648 212.9
[M]- 453.04758 212.9
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.