CID 57646

Benzamide, n-(1,2-diazabicyclo(3.2.2)non-2-yl)-2-methoxy-5-sulfamoyl-, hemihydrate

Structural Information

Molecular Formula
C15H22N4O4S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NN2CCC3CCN2CC3
InChI
InChI=1S/C15H22N4O4S/c1-23-14-3-2-12(24(16,21)22)10-13(14)15(20)17-19-9-6-11-4-7-18(19)8-5-11/h2-3,10-11H,4-9H2,1H3,(H,17,20)(H2,16,21,22)
InChIKey
JOGUNJJHMIEMKR-UHFFFAOYSA-N
Compound name
N-(1,2-diazabicyclo[3.2.2]nonan-2-yl)-2-methoxy-5-sulfamoylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.13617 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.14345 188.9
[M+Na]+ 377.12539 194.8
[M-H]- 353.12889 189.6
[M+NH4]+ 372.16999 202.1
[M+K]+ 393.09933 195.7
[M+H-H2O]+ 337.13343 186.3
[M+HCOO]- 399.13437 194.1
[M+CH3COO]- 413.15002 195.2
[M+Na-2H]- 375.11084 196.4
[M]+ 354.13562 189.5
[M]- 354.13672 189.5
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.