CID 473740

Py 888

Structural Information

Molecular Formula
C16H19N5O3S
SMILES
COC1=CC(=CC(=C1OC)OC)NCC2=CSC3=NC(=NC(=C23)N)N
InChI
InChI=1S/C16H19N5O3S/c1-22-10-4-9(5-11(23-2)13(10)24-3)19-6-8-7-25-15-12(8)14(17)20-16(18)21-15/h4-5,7,19H,6H2,1-3H3,(H4,17,18,20,21)
InChIKey
JTRLKVBDSIRUCD-UHFFFAOYSA-N
Compound name
5-[(3,4,5-trimethoxyanilino)methyl]thieno[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

361.12085 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.12813 180.3
[M+Na]+ 384.11007 190.8
[M-H]- 360.11357 186.2
[M+NH4]+ 379.15467 193.2
[M+K]+ 400.08401 185.7
[M+H-H2O]+ 344.11811 171.8
[M+HCOO]- 406.11905 200.6
[M+CH3COO]- 420.13470 221.9
[M+Na-2H]- 382.09552 182.6
[M]+ 361.12030 187.1
[M]- 361.12140 187.1
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.