CID 16074359

Schembl5762329

Structural Information

Molecular Formula
C21H21NO4
SMILES
C1CCC(C1)C2(CC(=O)CC(=O)O2)CCC#CC3=CC4=C(C=C3)OC=N4
InChI
InChI=1S/C21H21NO4/c23-17-12-20(24)26-21(13-17,16-6-1-2-7-16)10-4-3-5-15-8-9-19-18(11-15)22-14-25-19/h8-9,11,14,16H,1-2,4,6-7,10,12-13H2
InChIKey
ZYZSCIHZDQIZQO-UHFFFAOYSA-N
Compound name
6-[4-(1,3-benzoxazol-5-yl)but-3-ynyl]-6-cyclopentyloxane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

351.14706 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.15434 180.9
[M+Na]+ 374.13628 191.6
[M-H]- 350.13978 187.5
[M+NH4]+ 369.18088 194.0
[M+K]+ 390.11022 183.3
[M+H-H2O]+ 334.14432 167.1
[M+HCOO]- 396.14526 192.6
[M+CH3COO]- 410.16091 189.9
[M+Na-2H]- 372.12173 180.3
[M]+ 351.14651 175.5
[M]- 351.14761 175.5
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