CID 81085

Einecs 229-556-4

Structural Information

Molecular Formula
C21H26ClN3O3S
SMILES
CN(C)CCOCCS(=O)(=O)C1=C(C=C(C=C1)N2CCC=N2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H26ClN3O3S/c1-24(2)12-13-28-14-15-29(26,27)21-9-8-19(25-11-3-10-23-25)16-20(21)17-4-6-18(22)7-5-17/h4-10,16H,3,11-15H2,1-2H3
InChIKey
YXWITWSXVDBYQY-UHFFFAOYSA-N
Compound name
2-[2-[2-(4-chlorophenyl)-4-(3,4-dihydropyrazol-2-yl)phenyl]sulfonylethoxy]-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.13834 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.14562 202.4
[M+Na]+ 458.12756 214.9
[M+NH4]+ 453.17216 208.7
[M+K]+ 474.10150 207.3
[M-H]- 434.13106 206.6
[M+Na-2H]- 456.11301 209.9
[M]+ 435.13779 206.0
[M]- 435.13889 206.0
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.