CID 10180492

Schembl5645734

Structural Information

Molecular Formula
C21H22Cl2N2OS
SMILES
CC1=NN(C(=C1COCC2=CC=CC=C2)SC3=CC(=CC(=C3)Cl)Cl)C(C)C
InChI
InChI=1S/C21H22Cl2N2OS/c1-14(2)25-21(27-19-10-17(22)9-18(23)11-19)20(15(3)24-25)13-26-12-16-7-5-4-6-8-16/h4-11,14H,12-13H2,1-3H3
InChIKey
GOUPGFWUJXZNJB-UHFFFAOYSA-N
Compound name
5-(3,5-dichlorophenyl)sulfanyl-3-methyl-4-(phenylmethoxymethyl)-1-propan-2-ylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

420.08298 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.09026 196.8
[M+Na]+ 443.07220 207.0
[M-H]- 419.07570 204.0
[M+NH4]+ 438.11680 208.8
[M+K]+ 459.04614 198.9
[M+H-H2O]+ 403.08024 188.4
[M+HCOO]- 465.08118 202.8
[M+CH3COO]- 479.09683 206.4
[M+Na-2H]- 441.05765 192.2
[M]+ 420.08243 205.7
[M]- 420.08353 205.7
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