CID 492844

Schembl6638528

Structural Information

Molecular Formula
C13H13ClN4OS
SMILES
CC(C1=NC=C2C(=C1)CCO2)SC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C13H13ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h4-7H,2-3H2,1H3,(H2,15,17,18)
InChIKey
NBKSURTZIOSIKB-UHFFFAOYSA-N
Compound name
6-chloro-2-[1-(2,3-dihydrofuro[2,3-c]pyridin-5-yl)ethylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

308.04987 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.05715 167.0
[M+Na]+ 331.03909 177.3
[M-H]- 307.04259 171.4
[M+NH4]+ 326.08369 180.6
[M+K]+ 347.01303 172.4
[M+H-H2O]+ 291.04713 159.3
[M+HCOO]- 353.04807 176.2
[M+CH3COO]- 367.06372 178.0
[M+Na-2H]- 329.02454 168.4
[M]+ 308.04932 170.7
[M]- 308.05042 170.7
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

patents stripe