CID 16074353

2h-pyran-2,4(3h)-dione, 6-[4-(6-benzothiazolyl)-3-butynyl]-6-cyclopentyldihydro-

Structural Information

Molecular Formula
C21H21NO3S
SMILES
C1CCC(C1)C2(CC(=O)CC(=O)O2)CCC#CC3=CC4=C(C=C3)N=CS4
InChI
InChI=1S/C21H21NO3S/c23-17-12-20(24)25-21(13-17,16-6-1-2-7-16)10-4-3-5-15-8-9-18-19(11-15)26-14-22-18/h8-9,11,14,16H,1-2,4,6-7,10,12-13H2
InChIKey
CROOVJJEHGSFCH-UHFFFAOYSA-N
Compound name
6-[4-(1,3-benzothiazol-6-yl)but-3-ynyl]-6-cyclopentyloxane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.1242 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.13148 192.5
[M+Na]+ 390.11342 204.1
[M-H]- 366.11692 199.5
[M+NH4]+ 385.15802 207.5
[M+K]+ 406.08736 194.8
[M+H-H2O]+ 350.12146 179.7
[M+HCOO]- 412.12240 201.0
[M+CH3COO]- 426.13805 201.1
[M+Na-2H]- 388.09887 189.2
[M]+ 367.12365 188.2
[M]- 367.12475 188.2
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.