CID 215481

2-methoxy-n-(2-quinuclidinylmethyl)-5-sulfamoylbenzamide hemihydrate

Structural Information

Molecular Formula
C16H23N3O4S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NCC2CC3CCN2CC3
InChI
InChI=1S/C16H23N3O4S/c1-23-15-3-2-13(24(17,21)22)9-14(15)16(20)18-10-12-8-11-4-6-19(12)7-5-11/h2-3,9,11-12H,4-8,10H2,1H3,(H,18,20)(H2,17,21,22)
InChIKey
AHJQEXSBDQDNII-UHFFFAOYSA-N
Compound name
N-(1-azabicyclo[2.2.2]octan-2-ylmethyl)-2-methoxy-5-sulfamoylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.14093 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.14821 176.1
[M+Na]+ 376.13015 178.3
[M-H]- 352.13365 172.8
[M+NH4]+ 371.17475 191.4
[M+K]+ 392.10409 176.2
[M+H-H2O]+ 336.13819 170.5
[M+HCOO]- 398.13913 181.0
[M+CH3COO]- 412.15478 219.1
[M+Na-2H]- 374.11560 185.4
[M]+ 353.14038 179.7
[M]- 353.14148 179.7
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.