CID 13712232

104608-37-9

Structural Information

Molecular Formula
C21H23N2O3PS
SMILES
CCOP(=O)(CC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2)N4CCCCC4=O
InChI
InChI=1S/C21H23N2O3PS/c1-2-26-27(25,23-14-6-5-9-20(23)24)15-16-10-12-17(13-11-16)21-22-18-7-3-4-8-19(18)28-21/h3-4,7-8,10-13H,2,5-6,9,14-15H2,1H3
InChIKey
QXQJMDBRPLNYHP-UHFFFAOYSA-N
Compound name
1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl-ethoxyphosphoryl]piperidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

414.1167 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.12398 195.3
[M+Na]+ 437.10592 201.7
[M-H]- 413.10942 201.8
[M+NH4]+ 432.15052 206.2
[M+K]+ 453.07986 196.5
[M+H-H2O]+ 397.11396 183.3
[M+HCOO]- 459.11490 213.5
[M+CH3COO]- 473.13055 221.3
[M+Na-2H]- 435.09137 192.9
[M]+ 414.11615 197.8
[M]- 414.11725 197.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe