CID 389276

Nsc685029

Structural Information

Molecular Formula
C17H17NO4
SMILES
COC1=CC=CC=C1C(=O)C2=C(C(=O)C2=O)N3CCCCC3
InChI
InChI=1S/C17H17NO4/c1-22-12-8-4-3-7-11(12)15(19)13-14(17(21)16(13)20)18-9-5-2-6-10-18/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKey
ZLVIKBYPXYQQTJ-UHFFFAOYSA-N
Compound name
3-(2-methoxybenzoyl)-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.11575 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.12303 163.1
[M+Na]+ 322.10497 169.3
[M-H]- 298.10847 171.1
[M+NH4]+ 317.14957 170.2
[M+K]+ 338.07891 169.4
[M+H-H2O]+ 282.11301 148.8
[M+HCOO]- 344.11395 182.1
[M+CH3COO]- 358.12960 206.5
[M+Na-2H]- 320.09042 164.3
[M]+ 299.11520 172.4
[M]- 299.11630 172.4
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.