CID 446309

Pnu-142721

Structural Information

Molecular Formula
C13H11ClN4OS
SMILES
C[C@@H](C1=NC=C2C(=C1)C=CO2)SC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1
InChIKey
ATCRIOJPQXDFNY-ZETCQYMHSA-N
Compound name
6-chloro-2-[(1S)-1-furo[2,3-c]pyridin-5-ylethyl]sulfanylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

114
Patents

306.0342 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.04148 165.4
[M+Na]+ 329.02342 177.9
[M-H]- 305.02692 170.7
[M+NH4]+ 324.06802 179.3
[M+K]+ 344.99736 172.4
[M+H-H2O]+ 289.03146 157.7
[M+HCOO]- 351.03240 177.4
[M+CH3COO]- 365.04805 177.4
[M+Na-2H]- 327.00887 168.6
[M]+ 306.03365 171.9
[M]- 306.03475 171.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe