CID 492762

Schembl6638551

Structural Information

Molecular Formula
C14H12Cl2N4OS
SMILES
CC1=CC2=CC(=NC(=C2O1)Cl)C(C)SC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C14H12Cl2N4OS/c1-6-3-8-4-9(18-13(16)12(8)21-6)7(2)22-14-19-10(15)5-11(17)20-14/h3-5,7H,1-2H3,(H2,17,19,20)
InChIKey
DCEPYZBEKQNHBS-UHFFFAOYSA-N
Compound name
6-chloro-2-[1-(7-chloro-2-methylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

354.0109 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.01818 176.8
[M+Na]+ 377.00012 190.4
[M-H]- 353.00362 181.8
[M+NH4]+ 372.04472 189.7
[M+K]+ 392.97406 184.1
[M+H-H2O]+ 337.00816 169.8
[M+HCOO]- 399.00910 183.2
[M+CH3COO]- 413.02475 188.1
[M+Na-2H]- 374.98557 177.3
[M]+ 354.01035 185.4
[M]- 354.01145 185.4
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