CID 457375

Chembl326200

Structural Information

Molecular Formula
C16H18N4O3S
SMILES
CC1=C(SC2=NC(=NC(=C12)N)N)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C16H18N4O3S/c1-7-11-14(17)19-16(18)20-15(11)24-13(7)8-5-9(21-2)12(23-4)10(6-8)22-3/h5-6H,1-4H3,(H4,17,18,19,20)
InChIKey
SXUGSMNMVLHYAS-UHFFFAOYSA-N
Compound name
5-methyl-6-(3,4,5-trimethoxyphenyl)thieno[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

346.10995 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.11723 179.5
[M+Na]+ 369.09917 191.8
[M-H]- 345.10267 185.8
[M+NH4]+ 364.14377 193.7
[M+K]+ 385.07311 186.7
[M+H-H2O]+ 329.10721 171.6
[M+HCOO]- 391.10815 198.7
[M+CH3COO]- 405.12380 217.9
[M+Na-2H]- 367.08462 179.9
[M]+ 346.10940 187.4
[M]- 346.11050 187.4
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.