CID 2129

133229-23-9

Structural Information

Molecular Formula
C19H24Cl2N2O4S
SMILES
CN(CCC1=CC(=C(C=C1)Cl)Cl)CC(COC2=CC=C(C=C2)NS(=O)(=O)C)O
InChI
InChI=1S/C19H24Cl2N2O4S/c1-23(10-9-14-3-8-18(20)19(21)11-14)12-16(24)13-27-17-6-4-15(5-7-17)22-28(2,25)26/h3-8,11,16,22,24H,9-10,12-13H2,1-2H3
InChIKey
BQBSHJUQVIWEFM-UHFFFAOYSA-N
Compound name
N-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

6
Patents

446.08337 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.09065 198.3
[M+Na]+ 469.07259 204.1
[M-H]- 445.07609 204.4
[M+NH4]+ 464.11719 208.7
[M+K]+ 485.04653 198.4
[M+H-H2O]+ 429.08063 191.8
[M+HCOO]- 491.08157 206.0
[M+CH3COO]- 505.09722 230.3
[M+Na-2H]- 467.05804 198.4
[M]+ 446.08282 207.1
[M]- 446.08392 207.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe