CID 474006

Schembl6975073

Structural Information

Molecular Formula
C14H14ClN3S
SMILES
CC1=NC(=C(N1C)SC2=CC(=CC=C2)Cl)C(C)C#N
InChI
InChI=1S/C14H14ClN3S/c1-9(8-16)13-14(18(3)10(2)17-13)19-12-6-4-5-11(15)7-12/h4-7,9H,1-3H3
InChIKey
NHTCGSIGFVLJTD-UHFFFAOYSA-N
Compound name
2-[5-(3-chlorophenyl)sulfanyl-1,2-dimethylimidazol-4-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

291.0597 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.06698 167.5
[M+Na]+ 314.04892 180.3
[M-H]- 290.05242 171.6
[M+NH4]+ 309.09352 182.6
[M+K]+ 330.02286 173.9
[M+H-H2O]+ 274.05696 153.7
[M+HCOO]- 336.05790 176.3
[M+CH3COO]- 350.07355 178.0
[M+Na-2H]- 312.03437 165.3
[M]+ 291.05915 167.6
[M]- 291.06025 167.6
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