CID 492821

Schembl6639458

Structural Information

Molecular Formula
C14H12ClN3OS
SMILES
C1C(=CC2=CC=CC=C2O1)CSC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C14H12ClN3OS/c15-12-6-13(16)18-14(17-12)20-8-9-5-10-3-1-2-4-11(10)19-7-9/h1-6H,7-8H2,(H2,16,17,18)
InChIKey
BYHOTHOJJCZZCN-UHFFFAOYSA-N
Compound name
6-chloro-2-(2H-chromen-3-ylmethylsulfanyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

305.03897 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.04625 164.8
[M+Na]+ 328.02819 175.0
[M-H]- 304.03169 170.0
[M+NH4]+ 323.07279 177.9
[M+K]+ 344.00213 169.0
[M+H-H2O]+ 288.03623 156.7
[M+HCOO]- 350.03717 175.1
[M+CH3COO]- 364.05282 175.9
[M+Na-2H]- 326.01364 169.9
[M]+ 305.03842 168.0
[M]- 305.03952 168.0
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