CID 457380

Chembl104555

Structural Information

Molecular Formula
C13H12N4S
SMILES
CC1=C(SC2=NC(=NC(=C12)N)N)C3=CC=CC=C3
InChI
InChI=1S/C13H12N4S/c1-7-9-11(14)16-13(15)17-12(9)18-10(7)8-5-3-2-4-6-8/h2-6H,1H3,(H4,14,15,16,17)
InChIKey
DMKSLYUPVBFQGV-UHFFFAOYSA-N
Compound name
5-methyl-6-phenylthieno[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

256.07828 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.08556 154.3
[M+Na]+ 279.06750 166.7
[M-H]- 255.07100 160.3
[M+NH4]+ 274.11210 172.0
[M+K]+ 295.04144 160.1
[M+H-H2O]+ 239.07554 147.0
[M+HCOO]- 301.07648 174.4
[M+CH3COO]- 315.09213 167.4
[M+Na-2H]- 277.05295 158.0
[M]+ 256.07773 156.1
[M]- 256.07883 156.1
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.