CID 22227763

4-(benzylsulfanyl)-6-chloropyrimidine

Structural Information

Molecular Formula
C11H9ClN2S
SMILES
C1=CC=C(C=C1)CSC2=CC(=NC=N2)Cl
InChI
InChI=1S/C11H9ClN2S/c12-10-6-11(14-8-13-10)15-7-9-4-2-1-3-5-9/h1-6,8H,7H2
InChIKey
RTJMTMHZRUDVBK-UHFFFAOYSA-N
Compound name
4-benzylsulfanyl-6-chloropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

236.0175 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.02478 145.7
[M+Na]+ 259.00672 155.9
[M-H]- 235.01022 150.0
[M+NH4]+ 254.05132 162.3
[M+K]+ 274.98066 149.8
[M+H-H2O]+ 219.01476 138.2
[M+HCOO]- 281.01570 158.8
[M+CH3COO]- 295.03135 158.3
[M+Na-2H]- 256.99217 151.1
[M]+ 236.01695 149.2
[M]- 236.01805 149.2
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