CID 505751

Schembl6769928

Structural Information

Molecular Formula
C16H18N6O2S
SMILES
COCCNC(=O)C1=CN=C(N=C1NC2=CC3=C(C=C2)NN=C3)SC
InChI
InChI=1S/C16H18N6O2S/c1-24-6-5-17-15(23)12-9-18-16(25-2)21-14(12)20-11-3-4-13-10(7-11)8-19-22-13/h3-4,7-9H,5-6H2,1-2H3,(H,17,23)(H,19,22)(H,18,20,21)
InChIKey
UDEOSSYSFDNODG-UHFFFAOYSA-N
Compound name
4-(1H-indazol-5-ylamino)-N-(2-methoxyethyl)-2-methylsulfanylpyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

358.1212 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.128476 179.4
[M+Na]+ 381.110418 188.3
[M-H]- 357.113924 181.5
[M+NH4]+ 376.155023 189.2
[M+K]+ 397.084358 181.8
[M+H-H2O]+ 341.118460 170.1
[M+HCOO]- 403.119401 195.1
[M+CH3COO]- 417.135051 188.7
[M+Na-2H]- 379.095866 183.5
[M]+ 358.12065142 184.0
[M]- 358.12174858 184.0
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