CID 492764

4-chloro-2-[1-(2-naphthylsulfanyl)ethyl]-6,7-dihydro-5h-pyrrolo[2,3-d]pyrimidine

Structural Information

Molecular Formula
C18H16ClN3S
SMILES
CC(C1=NC2=C(CCN2)C(=N1)Cl)SC3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C18H16ClN3S/c1-11(17-21-16(19)15-8-9-20-18(15)22-17)23-14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10-11H,8-9H2,1H3,(H,20,21,22)
InChIKey
SBARYLHNMXJCKD-UHFFFAOYSA-N
Compound name
4-chloro-2-(1-naphthalen-2-ylsulfanylethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.07535 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.08263 176.0
[M+Na]+ 364.06457 186.1
[M-H]- 340.06807 179.3
[M+NH4]+ 359.10917 190.3
[M+K]+ 380.03851 177.7
[M+H-H2O]+ 324.07261 168.1
[M+HCOO]- 386.07355 182.3
[M+CH3COO]- 400.08920 185.8
[M+Na-2H]- 362.05002 177.5
[M]+ 341.07480 178.5
[M]- 341.07590 178.5
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

No patent data available for this compound.