CID 2366620

568555-78-2

Structural Information

Molecular Formula
C18H21ClN2O4S
SMILES
CC1=CC(=C(N1C2=CC(=CC=C2)S(=O)(=O)N3CCOCC3)C)C(=O)CCl
InChI
InChI=1S/C18H21ClN2O4S/c1-13-10-17(18(22)12-19)14(2)21(13)15-4-3-5-16(11-15)26(23,24)20-6-8-25-9-7-20/h3-5,10-11H,6-9,12H2,1-2H3
InChIKey
AQGQGXJINFPOMP-UHFFFAOYSA-N
Compound name
2-chloro-1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

396.09106 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.09834 191.0
[M+Na]+ 419.08028 199.1
[M-H]- 395.08378 199.2
[M+NH4]+ 414.12488 201.4
[M+K]+ 435.05422 194.8
[M+H-H2O]+ 379.08832 183.5
[M+HCOO]- 441.08926 197.8
[M+CH3COO]- 455.10491 215.5
[M+Na-2H]- 417.06573 188.7
[M]+ 396.09051 195.5
[M]- 396.09161 195.5
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

No patent data available for this compound.