CID 3003722

Schembl7701506

Structural Information

Molecular Formula
C15H15N5S
SMILES
C1=CC=C(C=C1)CCN2C=C(C3=C(N=CN=C32)N)C(=S)N
InChI
InChI=1S/C15H15N5S/c16-13-12-11(14(17)21)8-20(15(12)19-9-18-13)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,17,21)(H2,16,18,19)
InChIKey
FUQCHMFOWRRPGB-UHFFFAOYSA-N
Compound name
4-amino-7-(2-phenylethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

297.10483 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.11211 166.4
[M+Na]+ 320.09405 176.9
[M-H]- 296.09755 170.4
[M+NH4]+ 315.13865 180.5
[M+K]+ 336.06799 169.6
[M+H-H2O]+ 280.10209 158.0
[M+HCOO]- 342.10303 183.7
[M+CH3COO]- 356.11868 177.5
[M+Na-2H]- 318.07950 168.8
[M]+ 297.10428 167.6
[M]- 297.10538 167.6
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

patents stripe