CID 10295967

Schembl5643085

Structural Information

Molecular Formula
C23H18Cl2N2S
SMILES
CC1=NN(C(=C1CC2=CC=CC=C2)SC3=CC(=CC(=C3)Cl)Cl)C4=CC=CC=C4
InChI
InChI=1S/C23H18Cl2N2S/c1-16-22(12-17-8-4-2-5-9-17)23(27(26-16)20-10-6-3-7-11-20)28-21-14-18(24)13-19(25)15-21/h2-11,13-15H,12H2,1H3
InChIKey
BELDDQVPIKPQKG-UHFFFAOYSA-N
Compound name
4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-phenylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

424.05676 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.06404 199.4
[M+Na]+ 447.04598 210.9
[M-H]- 423.04948 209.4
[M+NH4]+ 442.09058 210.8
[M+K]+ 463.01992 200.9
[M+H-H2O]+ 407.05402 189.6
[M+HCOO]- 469.05496 206.8
[M+CH3COO]- 483.07061 209.2
[M+Na-2H]- 445.03143 196.6
[M]+ 424.05621 205.8
[M]- 424.05731 205.8
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