CID 10428792

Nepaprazole

Structural Information

Molecular Formula
C18H19N3O2S
SMILES
COC1=C2CCCC[C@H](C2=NC=C1)[S@](=O)C3=NC4=CC=CC=C4N3
InChI
InChI=1S/C18H19N3O2S/c1-23-15-10-11-19-17-12(15)6-2-5-9-16(17)24(22)18-20-13-7-3-4-8-14(13)21-18/h3-4,7-8,10-11,16H,2,5-6,9H2,1H3,(H,20,21)/t16-,24+/m1/s1
InChIKey
JWMQOWBYKLZSPY-GYCJOSAFSA-N
Compound name
(9R)-9-[(S)-1H-benzimidazol-2-ylsulfinyl]-4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

435
Patents

341.1198 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.127076 179.6
[M+Na]+ 364.109018 187.6
[M-H]- 340.112524 184.6
[M+NH4]+ 359.153623 192.1
[M+K]+ 380.082958 185.5
[M+H-H2O]+ 324.117060 171.5
[M+HCOO]- 386.118001 190.8
[M+CH3COO]- 400.133651 188.9
[M+Na-2H]- 362.094466 181.0
[M]+ 341.11925142 178.8
[M]- 341.12034858 178.8
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