CID 457767

5-[2-(2-bromo-3,4,5-trimethoxy-phenyl)-ethyl]-thieno[2,3-d!pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C17H19BrN4O3S
SMILES
COC1=C(C(=C(C(=C1)CCC2=CSC3=NC(=NC(=C23)N)N)Br)OC)OC
InChI
InChI=1S/C17H19BrN4O3S/c1-23-10-6-8(12(18)14(25-3)13(10)24-2)4-5-9-7-26-16-11(9)15(19)21-17(20)22-16/h6-7H,4-5H2,1-3H3,(H4,19,20,21,22)
InChIKey
AZRHCZPUAUDURN-UHFFFAOYSA-N
Compound name
5-[2-(2-bromo-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

438.03613 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.04341 183.9
[M+Na]+ 461.02535 197.8
[M-H]- 437.02885 192.1
[M+NH4]+ 456.06995 198.2
[M+K]+ 476.99929 184.5
[M+H-H2O]+ 421.03339 181.5
[M+HCOO]- 483.03433 200.6
[M+CH3COO]- 497.04998 227.9
[M+Na-2H]- 459.01080 185.8
[M]+ 438.03558 209.9
[M]- 438.03668 209.9
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.