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]+ 355.143446 188.9
[M+Na]+ 377.125388 194.8
[M-H]- 353.128894 189.6
[M+NH4]+ 372.169993 202.1
[M+K]+ 393.099328 195.7
[M+H-H2O]+ 337.133430 186.3
[M+HCOO]- 399.134371 194.1
[M+CH3COO]- 413.150021 195.2
[M+Na-2H]- 375.110836 196.4
[M]+ 354.13562142 189.5
[M]- 354.13671858 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.