CID 2860609

301160-60-1

Structural Information

Molecular Formula
C22H25ClN2OS
SMILES
CC1=C(C(=NN1C(=O)C23CC4CC(C2)CC(C4)C3)C)SC5=CC=C(C=C5)Cl
InChI
InChI=1S/C22H25ClN2OS/c1-13-20(27-19-5-3-18(23)4-6-19)14(2)25(24-13)21(26)22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,15-17H,7-12H2,1-2H3
InChIKey
ZTWAZFDUTKICPI-UHFFFAOYSA-N
Compound name
1-adamantyl-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.1376 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.14488 188.8
[M+Na]+ 423.12682 201.8
[M+NH4]+ 418.17142 201.6
[M+K]+ 439.10076 190.0
[M-H]- 399.13032 190.2
[M+Na-2H]- 421.11227 188.9
[M]+ 400.13705 192.2
[M]- 400.13815 192.2
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

No patent data available for this compound.