CID 492740

Schembl6641826

Structural Information

Molecular Formula
C13H10ClN5S
SMILES
C1=CC=C2C(=C1)N=CC(=N2)CSC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C13H10ClN5S/c14-11-5-12(15)19-13(18-11)20-7-8-6-16-9-3-1-2-4-10(9)17-8/h1-6H,7H2,(H2,15,18,19)
InChIKey
CFVZTPVNXIJZTE-UHFFFAOYSA-N
Compound name
6-chloro-2-(quinoxalin-2-ylmethylsulfanyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

303.03455 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.04183 163.4
[M+Na]+ 326.02377 175.1
[M-H]- 302.02727 165.6
[M+NH4]+ 321.06837 175.2
[M+K]+ 341.99771 167.0
[M+H-H2O]+ 286.03181 154.3
[M+HCOO]- 348.03275 173.3
[M+CH3COO]- 362.04840 174.0
[M+Na-2H]- 324.00922 169.5
[M]+ 303.03400 166.5
[M]- 303.03510 166.5
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