CID 3022554

93839-84-0

Structural Information

Molecular Formula
C22H29N3O4S
SMILES
CCS(=O)(=O)C1=C(C=C(C(=C1)C(=O)NCC2CCCN2CC3=CC=CC=C3)OC)N
InChI
InChI=1S/C22H29N3O4S/c1-3-30(27,28)21-12-18(20(29-2)13-19(21)23)22(26)24-14-17-10-7-11-25(17)15-16-8-5-4-6-9-16/h4-6,8-9,12-13,17H,3,7,10-11,14-15,23H2,1-2H3,(H,24,26)
InChIKey
MCHCXHUXQSAMCF-UHFFFAOYSA-N
Compound name
4-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.18787 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.195146 203.3
[M+Na]+ 454.177088 207.7
[M-H]- 430.180594 210.9
[M+NH4]+ 449.221693 212.8
[M+K]+ 470.151028 202.6
[M+H-H2O]+ 414.185130 194.4
[M+HCOO]- 476.186071 218.1
[M+CH3COO]- 490.201721 229.7
[M+Na-2H]- 452.162536 201.0
[M]+ 431.18732142 205.0
[M]- 431.18841858 205.0
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.