CID 13712233

104608-38-0

Structural Information

Molecular Formula
C22H25N2O3PS
SMILES
CCOP(=O)(CC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2)N4CCCCCC4=O
InChI
InChI=1S/C22H25N2O3PS/c1-2-27-28(26,24-15-7-3-4-10-21(24)25)16-17-11-13-18(14-12-17)22-23-19-8-5-6-9-20(19)29-22/h5-6,8-9,11-14H,2-4,7,10,15-16H2,1H3
InChIKey
LYLDLQDRDBSOGP-UHFFFAOYSA-N
Compound name
1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl-ethoxyphosphoryl]azepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.13235 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.13963 202.5
[M+Na]+ 451.12157 207.1
[M-H]- 427.12507 209.9
[M+NH4]+ 446.16617 212.2
[M+K]+ 467.09551 206.3
[M+H-H2O]+ 411.12961 191.3
[M+HCOO]- 473.13055 219.6
[M+CH3COO]- 487.14620 223.4
[M+Na-2H]- 449.10702 198.9
[M]+ 428.13180 202.0
[M]- 428.13290 202.0
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

No patent data available for this compound.