CID 457766

Chembl1214610

Structural Information

Molecular Formula
C17H19BrN4O3S
SMILES
CC1=C(SC2=NC(=NC(=C12)N)N)CC3=CC(=C(C(=C3Br)OC)OC)OC
InChI
InChI=1S/C17H19BrN4O3S/c1-7-10(26-16-11(7)15(19)21-17(20)22-16)6-8-5-9(23-2)13(24-3)14(25-4)12(8)18/h5H,6H2,1-4H3,(H4,19,20,21,22)
InChIKey
NGCOHOCGOVVOJU-UHFFFAOYSA-N
Compound name
6-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

438.03613 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.04341 184.7
[M+Na]+ 461.02535 199.3
[M-H]- 437.02885 193.2
[M+NH4]+ 456.06995 199.2
[M+K]+ 476.99929 186.0
[M+H-H2O]+ 421.03339 182.4
[M+HCOO]- 483.03433 201.2
[M+CH3COO]- 497.04998 229.2
[M+Na-2H]- 459.01080 185.8
[M]+ 438.03558 211.0
[M]- 438.03668 211.0
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.