CID 507188

4-chloro-2-ethylsulfanyl-6-methylsulfanyl-pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C8H8ClN3S2
SMILES
CCSC1=NC(=C(C(=N1)Cl)C#N)SC
InChI
InChI=1S/C8H8ClN3S2/c1-3-14-8-11-6(9)5(4-10)7(12-8)13-2/h3H2,1-2H3
InChIKey
JNDUCEXISBYVPM-UHFFFAOYSA-N
Compound name
4-chloro-2-ethylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

244.98482 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.99210 147.2
[M+Na]+ 267.97404 159.9
[M-H]- 243.97754 149.4
[M+NH4]+ 263.01864 162.8
[M+K]+ 283.94798 155.2
[M+H-H2O]+ 227.98208 135.3
[M+HCOO]- 289.98302 151.6
[M+CH3COO]- 303.99867 201.7
[M+Na-2H]- 265.95949 147.8
[M]+ 244.98427 147.6
[M]- 244.98537 147.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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