CID 481454

Chembl596970

Structural Information

Molecular Formula
C19H16N4OS
SMILES
C1=CC=C(C=C1)C2=CC=CC=C2SCC3=COC4=NC(=NC(=C34)N)N
InChI
InChI=1S/C19H16N4OS/c20-17-16-13(10-24-18(16)23-19(21)22-17)11-25-15-9-5-4-8-14(15)12-6-2-1-3-7-12/h1-10H,11H2,(H4,20,21,22,23)
InChIKey
OTFBLYFHZNVBDO-UHFFFAOYSA-N
Compound name
5-[(2-phenylphenyl)sulfanylmethyl]furo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.1045 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.11178 179.3
[M+Na]+ 371.09372 190.5
[M-H]- 347.09722 188.6
[M+NH4]+ 366.13832 191.3
[M+K]+ 387.06766 183.6
[M+H-H2O]+ 331.10176 170.4
[M+HCOO]- 393.10270 198.2
[M+CH3COO]- 407.11835 190.6
[M+Na-2H]- 369.07917 183.0
[M]+ 348.10395 182.5
[M]- 348.10505 182.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.