CID 10223623

Schembl5643535

Structural Information

Molecular Formula
C21H19Cl2N3S
SMILES
CC1=NN(C(=C1CC2=CC=C(C=C2)C#N)SC3=CC(=CC(=C3)Cl)Cl)C(C)C
InChI
InChI=1S/C21H19Cl2N3S/c1-13(2)26-21(27-19-10-17(22)9-18(23)11-19)20(14(3)25-26)8-15-4-6-16(12-24)7-5-15/h4-7,9-11,13H,8H2,1-3H3
InChIKey
DCQKJVDZKJRVGC-UHFFFAOYSA-N
Compound name
4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

415.0677 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.07498 200.0
[M+Na]+ 438.05692 213.4
[M-H]- 414.06042 205.7
[M+NH4]+ 433.10152 211.0
[M+K]+ 454.03086 203.3
[M+H-H2O]+ 398.06496 185.4
[M+HCOO]- 460.06590 203.4
[M+CH3COO]- 474.08155 208.2
[M+Na-2H]- 436.04237 194.6
[M]+ 415.06715 201.8
[M]- 415.06825 201.8
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