CID 21115727

2-(2-((4-(3-(4-chlorophenyl)-4,5-dihydro-1h-pyrazol-1-yl)phenyl)sulfonyl)ethoxy)-n,n-dimethylethanamine

Structural Information

Molecular Formula
C21H26ClN3O3S
SMILES
CN(C)CCOCCS(=O)(=O)C1=CC=C(C=C1)N2CCC(=N2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H26ClN3O3S/c1-24(2)13-14-28-15-16-29(26,27)20-9-7-19(8-10-20)25-12-11-21(23-25)17-3-5-18(22)6-4-17/h3-10H,11-16H2,1-2H3
InChIKey
OKLQMPFASOHRNX-UHFFFAOYSA-N
Compound name
2-[2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethoxy]-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

435.13834 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.14562 203.7
[M+Na]+ 458.12756 210.8
[M-H]- 434.13106 212.2
[M+NH4]+ 453.17216 214.0
[M+K]+ 474.10150 205.1
[M+H-H2O]+ 418.13560 194.2
[M+HCOO]- 480.13654 215.1
[M+CH3COO]- 494.15219 227.9
[M+Na-2H]- 456.11301 202.8
[M]+ 435.13779 211.4
[M]- 435.13889 211.4
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