CID 492711

6-chloro-2-[(3,4-difluorobenzyl)thio]pyrimidin-4-amine

Structural Information

Molecular Formula
C11H8ClF2N3S
SMILES
C1=CC(=C(C=C1CSC2=NC(=CC(=N2)Cl)N)F)F
InChI
InChI=1S/C11H8ClF2N3S/c12-9-4-10(15)17-11(16-9)18-5-6-1-2-7(13)8(14)3-6/h1-4H,5H2,(H2,15,16,17)
InChIKey
VZGUZRMROMVEIV-UHFFFAOYSA-N
Compound name
6-chloro-2-[(3,4-difluorophenyl)methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

287.00955 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.01683 155.0
[M+Na]+ 309.99877 166.9
[M-H]- 286.00227 156.8
[M+NH4]+ 305.04337 169.6
[M+K]+ 325.97271 159.2
[M+H-H2O]+ 270.00681 145.9
[M+HCOO]- 332.00775 166.2
[M+CH3COO]- 346.02340 166.5
[M+Na-2H]- 307.98422 156.7
[M]+ 287.00900 156.0
[M]- 287.01010 156.0
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

patents stripe