CID 507178

2-benzylsulfanyl-4-chloro-6-(2-thienyl)pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C16H10ClN3S2
SMILES
C1=CC=C(C=C1)CSC2=NC(=C(C(=N2)Cl)C#N)C3=CC=CS3
InChI
InChI=1S/C16H10ClN3S2/c17-15-12(9-18)14(13-7-4-8-21-13)19-16(20-15)22-10-11-5-2-1-3-6-11/h1-8H,10H2
InChIKey
IWFAKAZJKBGPNF-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.00046 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.00774 182.2
[M+Na]+ 365.98968 196.3
[M-H]- 341.99318 188.8
[M+NH4]+ 361.03428 195.4
[M+K]+ 381.96362 187.2
[M+H-H2O]+ 325.99772 168.4
[M+HCOO]- 387.99866 188.0
[M+CH3COO]- 402.01431 191.8
[M+Na-2H]- 363.97513 180.7
[M]+ 342.99991 181.9
[M]- 343.00101 181.9
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

No patent data available for this compound.