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

1
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

literature stripe

Patent stripe

patents stripe