CID 473738

Chembl433021

Structural Information

Molecular Formula
C16H18BrN5O2S
SMILES
CN(CC1=C(SC2=NC(=NC(=C12)N)N)Br)C3=C(C=CC(=C3)OC)OC
InChI
InChI=1S/C16H18BrN5O2S/c1-22(10-6-8(23-2)4-5-11(10)24-3)7-9-12-14(18)20-16(19)21-15(12)25-13(9)17/h4-6H,7H2,1-3H3,(H4,18,19,20,21)
InChIKey
MWGRAFGHTLYYMR-UHFFFAOYSA-N
Compound name
6-bromo-5-[(2,5-dimethoxy-N-methylanilino)methyl]thieno[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.03647 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.04375 179.4
[M+Na]+ 446.02569 192.4
[M-H]- 422.02919 188.7
[M+NH4]+ 441.07029 194.3
[M+K]+ 461.99963 179.7
[M+H-H2O]+ 406.03373 176.3
[M+HCOO]- 468.03467 197.5
[M+CH3COO]- 482.05032 229.7
[M+Na-2H]- 444.01114 182.4
[M]+ 423.03592 203.9
[M]- 423.03702 203.9
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.