CID 113636

104608-36-8

Structural Information

Molecular Formula
C20H21N2O3PS
SMILES
CCOP(=O)(CC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2)N4CCCC4=O
InChI
InChI=1S/C20H21N2O3PS/c1-2-25-26(24,22-13-5-8-19(22)23)14-15-9-11-16(12-10-15)20-21-17-6-3-4-7-18(17)27-20/h3-4,6-7,9-12H,2,5,8,13-14H2,1H3
InChIKey
HTAUUADKDLLMRU-UHFFFAOYSA-N
Compound name
1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl-ethoxyphosphoryl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

400.10104 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.10832 192.0
[M+Na]+ 423.09026 199.9
[M-H]- 399.09376 199.7
[M+NH4]+ 418.13486 205.8
[M+K]+ 439.06420 195.5
[M+H-H2O]+ 383.09830 181.6
[M+HCOO]- 445.09924 213.0
[M+CH3COO]- 459.11489 217.9
[M+Na-2H]- 421.07571 188.3
[M]+ 400.10049 196.8
[M]- 400.10159 196.8
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