CID 474009

178981-76-5

Structural Information

Molecular Formula
C15H15Cl2N3S
SMILES
CC(C)C1=C(N(C(=N1)CC#N)C)SC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C15H15Cl2N3S/c1-9(2)14-15(20(3)13(19-14)4-5-18)21-12-7-10(16)6-11(17)8-12/h6-9H,4H2,1-3H3
InChIKey
GIHYVOYTEMGARV-UHFFFAOYSA-N
Compound name
2-[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

339.03638 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.04366 177.0
[M+Na]+ 362.02560 190.3
[M-H]- 338.02910 180.6
[M+NH4]+ 357.07020 191.0
[M+K]+ 377.99954 182.7
[M+H-H2O]+ 322.03364 163.9
[M+HCOO]- 384.03458 180.9
[M+CH3COO]- 398.05023 186.6
[M+Na-2H]- 360.01105 173.1
[M]+ 339.03583 178.5
[M]- 339.03693 178.5
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