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 191.3
[M+Na]+ 423.12682 195.9
[M-H]- 399.13032 190.1
[M+NH4]+ 418.17142 210.2
[M+K]+ 439.10076 190.1
[M+H-H2O]+ 383.13486 183.5
[M+HCOO]- 445.13580 187.2
[M+CH3COO]- 459.15145 197.6
[M+Na-2H]- 421.11227 194.1
[M]+ 400.13705 197.6
[M]- 400.13815 197.6
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.