CID 492825

2-[1-(5-benzyloxy-6-chloro-2-pyridyl)ethylsulfanyl]-6-chloro-pyrimidin-4-amine

Structural Information

Molecular Formula
C18H16Cl2N4OS
SMILES
CC(C1=NC(=C(C=C1)OCC2=CC=CC=C2)Cl)SC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C18H16Cl2N4OS/c1-11(26-18-23-15(19)9-16(21)24-18)13-7-8-14(17(20)22-13)25-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H2,21,23,24)
InChIKey
WZHCVRGCFZDKFZ-UHFFFAOYSA-N
Compound name
6-chloro-2-[1-(6-chloro-5-phenylmethoxypyridin-2-yl)ethylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

406.04218 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.04946 186.8
[M+Na]+ 429.03140 196.4
[M-H]- 405.03490 191.8
[M+NH4]+ 424.07600 195.1
[M+K]+ 445.00534 188.0
[M+H-H2O]+ 389.03944 177.3
[M+HCOO]- 451.04038 192.1
[M+CH3COO]- 465.05603 195.6
[M+Na-2H]- 427.01685 187.6
[M]+ 406.04163 192.2
[M]- 406.04273 192.2
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