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

3
Patents

358.1212 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.12848 179.4
[M+Na]+ 381.11042 188.3
[M-H]- 357.11392 181.5
[M+NH4]+ 376.15502 189.2
[M+K]+ 397.08436 181.8
[M+H-H2O]+ 341.11846 170.1
[M+HCOO]- 403.11940 195.1
[M+CH3COO]- 417.13505 188.7
[M+Na-2H]- 379.09587 183.5
[M]+ 358.12065 184.0
[M]- 358.12175 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

No patent data available for this compound.