CID 162420571

Ec 402-490-5

Structural Information

Molecular Formula
C19H22ClN3O2S
SMILES
CN(C)CCS(=O)(=O)C1=CC=C(C=C1)C2=NNCC2C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H22ClN3O2S/c1-23(2)11-12-26(24,25)17-9-5-15(6-10-17)19-18(13-21-22-19)14-3-7-16(20)8-4-14/h3-10,18,21H,11-13H2,1-2H3
InChIKey
PJYHHQWKRMLIKE-UHFFFAOYSA-N
Compound name
2-[4-[4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl]sulfonyl-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.11212 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.11940 191.2
[M+Na]+ 414.10134 204.1
[M+NH4]+ 409.14594 198.1
[M+K]+ 430.07528 196.7
[M-H]- 390.10484 195.4
[M+Na-2H]- 412.08679 199.0
[M]+ 391.11157 194.9
[M]- 391.11267 194.9
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.