CID 467630

Nsc688325

Structural Information

Molecular Formula
C14H9ClN4S
SMILES
CC1=CC(=NC(=N1)Cl)C(C#N)C2=NC3=CC=CC=C3S2
InChI
InChI=1S/C14H9ClN4S/c1-8-6-11(19-14(15)17-8)9(7-16)13-18-10-4-2-3-5-12(10)20-13/h2-6,9H,1H3
InChIKey
VZMUTBNJGOPPJS-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-yl)-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

300.02365 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.03093 169.6
[M+Na]+ 323.01287 184.0
[M-H]- 299.01637 172.7
[M+NH4]+ 318.05747 183.5
[M+K]+ 338.98681 175.8
[M+H-H2O]+ 283.02091 154.8
[M+HCOO]- 345.02185 178.1
[M+CH3COO]- 359.03750 179.8
[M+Na-2H]- 320.99832 171.2
[M]+ 300.02310 169.9
[M]- 300.02420 169.9
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

patents stripe