CID 492808

Schembl6636893

Structural Information

Molecular Formula
C15H11ClFN3S
SMILES
C1=CC=C2C=C(C=CC2=C1)CSC3=NC(=C(C(=N3)Cl)F)N
InChI
InChI=1S/C15H11ClFN3S/c16-13-12(17)14(18)20-15(19-13)21-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H2,18,19,20)
InChIKey
CIXOGQBWZRZOOV-UHFFFAOYSA-N
Compound name
6-chloro-5-fluoro-2-(naphthalen-2-ylmethylsulfanyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

319.03464 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.04192 166.6
[M+Na]+ 342.02386 178.2
[M-H]- 318.02736 170.2
[M+NH4]+ 337.06846 180.8
[M+K]+ 357.99780 169.7
[M+H-H2O]+ 302.03190 157.8
[M+HCOO]- 364.03284 177.5
[M+CH3COO]- 378.04849 177.6
[M+Na-2H]- 340.00931 170.4
[M]+ 319.03409 169.2
[M]- 319.03519 169.2
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