CID 505750

Schembl6766487

Structural Information

Molecular Formula
C17H20N6O2S
SMILES
CC[C@H](CO)NC(=O)C1=CN=C(N=C1NC2=CC3=C(C=C2)C=NN3)SC
InChI
InChI=1S/C17H20N6O2S/c1-3-11(9-24)21-16(25)13-8-18-17(26-2)22-15(13)20-12-5-4-10-7-19-23-14(10)6-12/h4-8,11,24H,3,9H2,1-2H3,(H,19,23)(H,21,25)(H,18,20,22)/t11-/m1/s1
InChIKey
VAWIUIIVUUVPQK-LLVKDONJSA-N
Compound name
N-[(2R)-1-hydroxybutan-2-yl]-4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

372.13684 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.14412 183.3
[M+Na]+ 395.12606 190.9
[M-H]- 371.12956 184.1
[M+NH4]+ 390.17066 191.8
[M+K]+ 411.10000 184.1
[M+H-H2O]+ 355.13410 174.4
[M+HCOO]- 417.13504 196.3
[M+CH3COO]- 431.15069 191.5
[M+Na-2H]- 393.11151 185.8
[M]+ 372.13629 186.0
[M]- 372.13739 186.0
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.