CID 3054711

71675-88-2

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

6
Patents

355.1566 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.16388 183.1
[M+Na]+ 378.14582 188.8
[M-H]- 354.14932 188.0
[M+NH4]+ 373.19042 196.3
[M+K]+ 394.11976 185.2
[M+H-H2O]+ 338.15386 175.7
[M+HCOO]- 400.15480 198.3
[M+CH3COO]- 414.17045 215.9
[M+Na-2H]- 376.13127 180.9
[M]+ 355.15605 185.1
[M]- 355.15715 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