CID 3051973

Brn 0453733

Structural Information

Molecular Formula
C17H26ClN3O4S
SMILES
CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)Cl)N(C)S(=O)(=O)C
InChI
InChI=1S/C17H26ClN3O4S/c1-5-21-8-6-7-12(21)11-19-17(22)13-9-15(20(2)26(4,23)24)14(18)10-16(13)25-3/h9-10,12H,5-8,11H2,1-4H3,(H,19,22)
InChIKey
XOUZIGCMSMPFJW-UHFFFAOYSA-N
Compound name
4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-[methyl(methylsulfonyl)amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

403.13327 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.14055 194.0
[M+Na]+ 426.12249 200.0
[M-H]- 402.12599 200.9
[M+NH4]+ 421.16709 207.1
[M+K]+ 442.09643 196.5
[M+H-H2O]+ 386.13053 187.1
[M+HCOO]- 448.13147 205.5
[M+CH3COO]- 462.14712 226.0
[M+Na-2H]- 424.10794 191.4
[M]+ 403.13272 200.7
[M]- 403.13382 200.7
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