CID 505741

Schembl6769085

Structural Information

Molecular Formula

C₁₄H₁₄N₆OS

SMILES

CNC(=O)C1=CN=C(N=C1NC2=CC3=C(C=C2)NN=C3)SC

InChI

InChI=1S/C14H14N6OS/c1-15-13(21)10-7-16-14(22-2)19-12(10)18-9-3-4-11-8(5-9)6-17-20-11/h3-7H,1-2H3,(H,15,21)(H,17,20)(H,16,18,19)

InChIKey

NIPABWCZKRANFT-UHFFFAOYSA-N

Compound name

4-(1H-indazol-5-ylamino)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 314.09497 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	315.102246	168.7
[M+Na]+	337.084188	179.0
[M-H]-	313.087694	171.3
[M+NH4]+	332.128793	180.5
[M+K]+	353.058128	172.2
[M+H-H2O]+	297.092230	160.0
[M+HCOO]-	359.093171	185.0
[M+CH3COO]-	373.108821	179.1
[M+Na-2H]-	335.069636	173.4
[M]+	314.09442142	171.4
[M]-	314.09551858	171.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe