CID 492855

Schembl9232503

Structural Information

Molecular Formula
C13H16ClN5S
SMILES
CC(C1=NC=CC(=C1)N(C)C)SC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C13H16ClN5S/c1-8(10-6-9(19(2)3)4-5-16-10)20-13-17-11(14)7-12(15)18-13/h4-8H,1-3H3,(H2,15,17,18)
InChIKey
QCNQFICAGUMHTQ-UHFFFAOYSA-N
Compound name
6-chloro-2-[1-[4-(dimethylamino)pyridin-2-yl]ethylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

309.08148 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.08876 167.7
[M+Na]+ 332.07070 176.7
[M-H]- 308.07420 171.8
[M+NH4]+ 327.11530 180.0
[M+K]+ 348.04464 171.0
[M+H-H2O]+ 292.07874 158.8
[M+HCOO]- 354.07968 179.5
[M+CH3COO]- 368.09533 211.3
[M+Na-2H]- 330.05615 169.3
[M]+ 309.08093 171.5
[M]- 309.08203 171.5
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