CID 3054711

Dtxsid40992278

Structural Information

Molecular Formula
C16H25N3O4S
SMILES
CCS(=O)(=O)C1=C(C=C(C(=C1)C(=O)NCC2CCCN2C)OC)N
InChI
InChI=1S/C16H25N3O4S/c1-4-24(21,22)15-8-12(14(23-3)9-13(15)17)16(20)18-10-11-6-5-7-19(11)2/h8-9,11H,4-7,10,17H2,1-3H3,(H,18,20)
InChIKey
BAXPWPBNRAGVGF-UHFFFAOYSA-N
Compound name
4-amino-5-ethylsulfonyl-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

355.1566 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.163876 183.1
[M+Na]+ 378.145818 188.8
[M-H]- 354.149324 188.0
[M+NH4]+ 373.190423 196.3
[M+K]+ 394.119758 185.2
[M+H-H2O]+ 338.153860 175.7
[M+HCOO]- 400.154801 198.3
[M+CH3COO]- 414.170451 215.9
[M+Na-2H]- 376.131266 180.9
[M]+ 355.15605142 185.1
[M]- 355.15714858 185.1
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

patents stripe