CID 507172

439808-45-4

Structural Information

Molecular Formula
C10H6ClN3S2
SMILES
CSC1=NC(=C(C(=N1)Cl)C#N)C2=CC=CS2
InChI
InChI=1S/C10H6ClN3S2/c1-15-10-13-8(7-3-2-4-16-7)6(5-12)9(11)14-10/h2-4H,1H3
InChIKey
QFDZILYOGDUWJG-UHFFFAOYSA-N
Compound name
4-chloro-2-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

266.96918 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.97646 159.4
[M+Na]+ 289.95840 173.9
[M-H]- 265.96190 164.3
[M+NH4]+ 285.00300 175.8
[M+K]+ 305.93234 167.6
[M+H-H2O]+ 249.96644 146.9
[M+HCOO]- 311.96738 165.5
[M+CH3COO]- 325.98303 170.7
[M+Na-2H]- 287.94385 158.6
[M]+ 266.96863 159.4
[M]- 266.96973 159.4
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.