CID 18327475

213747-65-0

Structural Information

Molecular Formula
C11H9ClN2S
SMILES
CC1=CC=C(C=C1)SC2=NC(=NC=C2)Cl
InChI
InChI=1S/C11H9ClN2S/c1-8-2-4-9(5-3-8)15-10-6-7-13-11(12)14-10/h2-7H,1H3
InChIKey
ZYJUNIRXYPMKRJ-UHFFFAOYSA-N
Compound name
2-chloro-4-(4-methylphenyl)sulfanylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

236.0175 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.02478 145.9
[M+Na]+ 259.00672 156.9
[M-H]- 235.01022 150.5
[M+NH4]+ 254.05132 162.7
[M+K]+ 274.98066 150.8
[M+H-H2O]+ 219.01476 138.6
[M+HCOO]- 281.01570 158.9
[M+CH3COO]- 295.03135 158.8
[M+Na-2H]- 256.99217 150.5
[M]+ 236.01695 149.7
[M]- 236.01805 149.7
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

No patent data available for this compound.