CID 163444

Einecs 285-890-0

Structural Information

Molecular Formula
C20H24ClN3O2S
SMILES
CC(CS(=O)(=O)C1=CC=C(C=C1)N2CCC(=N2)C3=CC=C(C=C3)Cl)N(C)C
InChI
InChI=1S/C20H24ClN3O2S/c1-15(23(2)3)14-27(25,26)19-10-8-18(9-11-19)24-13-12-20(22-24)16-4-6-17(21)7-5-16/h4-11,15H,12-14H2,1-3H3
InChIKey
YTUDQPCUGVTOBD-UHFFFAOYSA-N
Compound name
1-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-N,N-dimethylpropan-2-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

26
Patents

405.12778 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.13506 195.7
[M+Na]+ 428.11700 203.3
[M-H]- 404.12050 204.6
[M+NH4]+ 423.16160 207.3
[M+K]+ 444.09094 197.7
[M+H-H2O]+ 388.12504 186.8
[M+HCOO]- 450.12598 206.3
[M+CH3COO]- 464.14163 223.8
[M+Na-2H]- 426.10245 194.1
[M]+ 405.12723 201.3
[M]- 405.12833 201.3
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