CID 47872

66223-16-3

Structural Information

Molecular Formula
C15H17NO4
SMILES
CC1CC2(CC(OC2=O)CNC3=CC=CC=C3)C(=O)O1
InChI
InChI=1S/C15H17NO4/c1-10-7-15(13(17)19-10)8-12(20-14(15)18)9-16-11-5-3-2-4-6-11/h2-6,10,12,16H,7-9H2,1H3
InChIKey
BOTKZCHEQHPNMA-UHFFFAOYSA-N
Compound name
3-(anilinomethyl)-8-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.11575 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.12303 160.2
[M+Na]+ 298.10497 167.4
[M-H]- 274.10847 170.5
[M+NH4]+ 293.14957 179.1
[M+K]+ 314.07891 166.4
[M+H-H2O]+ 258.11301 155.1
[M+HCOO]- 320.11395 181.7
[M+CH3COO]- 334.12960 197.7
[M+Na-2H]- 296.09042 163.2
[M]+ 275.11520 160.2
[M]- 275.11630 160.2
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.