CID 492841

Schembl6642704

Structural Information

Molecular Formula
C16H21ClN4S
SMILES
CCC(CC)C1=CC(=NC=C1)C(C)SC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C16H21ClN4S/c1-4-11(5-2)12-6-7-19-13(8-12)10(3)22-16-20-14(17)9-15(18)21-16/h6-11H,4-5H2,1-3H3,(H2,18,20,21)
InChIKey
MGCXJXRVKLEMNV-UHFFFAOYSA-N
Compound name
6-chloro-2-[1-(4-pentan-3-ylpyridin-2-yl)ethylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

336.11755 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.12483 176.0
[M+Na]+ 359.10677 184.1
[M-H]- 335.11027 178.3
[M+NH4]+ 354.15137 186.9
[M+K]+ 375.08071 177.1
[M+H-H2O]+ 319.11481 167.2
[M+HCOO]- 381.11575 184.4
[M+CH3COO]- 395.13140 212.6
[M+Na-2H]- 357.09222 175.2
[M]+ 336.11700 179.7
[M]- 336.11810 179.7
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