CID 457382

Chembl320811

Structural Information

Molecular Formula
C14H14N4S
SMILES
CC1=C(SC2=NC(=NC(=C12)N)N)CC3=CC=CC=C3
InChI
InChI=1S/C14H14N4S/c1-8-10(7-9-5-3-2-4-6-9)19-13-11(8)12(15)17-14(16)18-13/h2-6H,7H2,1H3,(H4,15,16,17,18)
InChIKey
VQQXEPFQMVLAHH-UHFFFAOYSA-N
Compound name
6-benzyl-5-methylthieno[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

270.0939 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.10118 158.7
[M+Na]+ 293.08312 170.5
[M-H]- 269.08662 164.4
[M+NH4]+ 288.12772 175.7
[M+K]+ 309.05706 163.8
[M+H-H2O]+ 253.09116 151.1
[M+HCOO]- 315.09210 178.4
[M+CH3COO]- 329.10775 171.3
[M+Na-2H]- 291.06857 161.8
[M]+ 270.09335 160.8
[M]- 270.09445 160.8
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

patents stripe