CID 492816

4-pyrimidinamine, 6-chloro-2-[[[6-(dimethylamino)-4-methyl-2-pyridinyl]methyl]thio]-

Structural Information

Molecular Formula
C13H16ClN5S
SMILES
CC1=CC(=NC(=C1)N(C)C)CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C13H16ClN5S/c1-8-4-9(16-12(5-8)19(2)3)7-20-13-17-10(14)6-11(15)18-13/h4-6H,7H2,1-3H3,(H2,15,17,18)
InChIKey
QKDZXEBCLCTIEW-UHFFFAOYSA-N
Compound name
6-chloro-2-[[6-(dimethylamino)-4-methylpyridin-2-yl]methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

309.08148 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.08876 168.8
[M+Na]+ 332.07070 178.9
[M-H]- 308.07420 173.1
[M+NH4]+ 327.11530 181.5
[M+K]+ 348.04464 172.7
[M+H-H2O]+ 292.07874 159.9
[M+HCOO]- 354.07968 181.5
[M+CH3COO]- 368.09533 211.6
[M+Na-2H]- 330.05615 170.5
[M]+ 309.08093 173.5
[M]- 309.08203 173.5
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