CID 11532574

903580-39-2

Structural Information

Molecular Formula
C21H28ClN3O4S
SMILES
CC(C1=C(C(=CC(=C1)Cl)OC)OC)NC2=C(C=CC(=C2)N3CCNCC3)S(=O)(=O)C
InChI
InChI=1S/C21H28ClN3O4S/c1-14(17-11-15(22)12-19(28-2)21(17)29-3)24-18-13-16(25-9-7-23-8-10-25)5-6-20(18)30(4,26)27/h5-6,11-14,23-24H,7-10H2,1-4H3
InChIKey
BSLXKMCHXRCBIH-UHFFFAOYSA-N
Compound name
N-[1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

211
Patents

453.1489 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.15618 204.0
[M+Na]+ 476.13812 209.3
[M-H]- 452.14162 209.2
[M+NH4]+ 471.18272 210.3
[M+K]+ 492.11206 203.1
[M+H-H2O]+ 436.14616 194.9
[M+HCOO]- 498.14710 208.9
[M+CH3COO]- 512.16275 229.3
[M+Na-2H]- 474.12357 202.7
[M]+ 453.14835 206.7
[M]- 453.14945 206.7
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