CID 394391

Nsc697791

Structural Information

Molecular Formula
C11H15N5O2S
SMILES
CCOC(=O)C1=C(C2=C(N1)N=C(N=C2NC)SC)N
InChI
InChI=1S/C11H15N5O2S/c1-4-18-10(17)7-6(12)5-8(13-2)15-11(19-3)16-9(5)14-7/h4,12H2,1-3H3,(H2,13,14,15,16)
InChIKey
TXKCIIHZDFAGFZ-UHFFFAOYSA-N
Compound name
ethyl 5-amino-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.09464 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.10192 161.7
[M+Na]+ 304.08386 172.2
[M-H]- 280.08736 162.0
[M+NH4]+ 299.12846 176.5
[M+K]+ 320.05780 167.3
[M+H-H2O]+ 264.09190 154.5
[M+HCOO]- 326.09284 178.1
[M+CH3COO]- 340.10849 201.6
[M+Na-2H]- 302.06931 163.4
[M]+ 281.09409 165.9
[M]- 281.09519 165.9
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.