CID 473736

Chembl122259

Structural Information

Molecular Formula
C15H16BrN5O2S
SMILES
COC1=CC(=C(C=C1)OC)NCC2=C(SC3=NC(=NC(=C23)N)N)Br
InChI
InChI=1S/C15H16BrN5O2S/c1-22-7-3-4-10(23-2)9(5-7)19-6-8-11-13(17)20-15(18)21-14(11)24-12(8)16/h3-5,19H,6H2,1-2H3,(H4,17,18,20,21)
InChIKey
IUODCQSHQYCGJI-UHFFFAOYSA-N
Compound name
6-bromo-5-[(2,5-dimethoxyanilino)methyl]thieno[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.0208 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.02808 173.7
[M+Na]+ 432.01002 187.2
[M-H]- 408.01352 181.8
[M+NH4]+ 427.05462 188.6
[M+K]+ 447.98396 173.3
[M+H-H2O]+ 392.01806 171.0
[M+HCOO]- 454.01900 191.8
[M+CH3COO]- 468.03465 186.7
[M+Na-2H]- 429.99547 178.0
[M]+ 409.02025 196.8
[M]- 409.02135 196.8
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.