CID 10178519

Schembl5640684

Structural Information

Molecular Formula
C20H20Cl2N2S
SMILES
CC1=NN(C(=C1CC2=CC=CC=C2)SC3=CC(=CC(=C3)Cl)Cl)C(C)C
InChI
InChI=1S/C20H20Cl2N2S/c1-13(2)24-20(25-18-11-16(21)10-17(22)12-18)19(14(3)23-24)9-15-7-5-4-6-8-15/h4-8,10-13H,9H2,1-3H3
InChIKey
UDNFNXMKTZIXSA-UHFFFAOYSA-N
Compound name
4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

390.07242 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.07970 189.4
[M+Na]+ 413.06164 200.4
[M-H]- 389.06514 196.8
[M+NH4]+ 408.10624 202.7
[M+K]+ 429.03558 191.8
[M+H-H2O]+ 373.06968 181.3
[M+HCOO]- 435.07062 195.6
[M+CH3COO]- 449.08627 199.7
[M+Na-2H]- 411.04709 185.1
[M]+ 390.07187 196.7
[M]- 390.07297 196.7
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