CID 492760

Schembl6641611

Structural Information

Molecular Formula
C13H10Cl2N4OS
SMILES
CC(C1=NC(=C2C(=C1)C=CO2)Cl)SC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C13H10Cl2N4OS/c1-6(21-13-18-9(14)5-10(16)19-13)8-4-7-2-3-20-11(7)12(15)17-8/h2-6H,1H3,(H2,16,18,19)
InChIKey
FEBGCKOMOJQROQ-UHFFFAOYSA-N
Compound name
6-chloro-2-[1-(7-chlorofuro[2,3-c]pyridin-5-yl)ethylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

339.99524 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.00252 171.5
[M+Na]+ 362.98446 184.7
[M-H]- 338.98796 176.3
[M+NH4]+ 358.02906 184.6
[M+K]+ 378.95840 178.6
[M+H-H2O]+ 322.99250 164.4
[M+HCOO]- 384.99344 178.2
[M+CH3COO]- 399.00909 182.9
[M+Na-2H]- 360.96991 173.1
[M]+ 339.99469 179.3
[M]- 339.99579 179.3
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