CID 492849

Schembl6638963

Structural Information

Molecular Formula
C16H17ClN4OS
SMILES
CC(C)C1=COC2=CN=C(C=C21)C(C)SC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C16H17ClN4OS/c1-8(2)11-7-22-13-6-19-12(4-10(11)13)9(3)23-16-20-14(17)5-15(18)21-16/h4-9H,1-3H3,(H2,18,20,21)
InChIKey
KDGPDSWJVBHQAB-UHFFFAOYSA-N
Compound name
6-chloro-2-[1-(3-propan-2-ylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

348.08115 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.08843 179.5
[M+Na]+ 371.07037 191.0
[M-H]- 347.07387 184.8
[M+NH4]+ 366.11497 191.9
[M+K]+ 387.04431 185.5
[M+H-H2O]+ 331.07841 171.7
[M+HCOO]- 393.07935 189.4
[M+CH3COO]- 407.09500 190.4
[M+Na-2H]- 369.05582 179.6
[M]+ 348.08060 187.0
[M]- 348.08170 187.0
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.