CID 49820154

1255948-73-2

Structural Information

Molecular Formula
C21H29BrN2O2
SMILES
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC(=C(C=C3)Br)COCC
InChI
InChI=1S/C21H29BrN2O2/c1-3-5-8-19-23-21(11-6-7-12-21)20(25)24(19)14-16-9-10-18(22)17(13-16)15-26-4-2/h9-10,13H,3-8,11-12,14-15H2,1-2H3
InChIKey
RFGZLGQROLIHTP-UHFFFAOYSA-N
Compound name
3-[[4-bromo-3-(ethoxymethyl)phenyl]methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

420.14124 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.14852 197.0
[M+Na]+ 443.13046 206.9
[M-H]- 419.13396 205.4
[M+NH4]+ 438.17506 214.7
[M+K]+ 459.10440 194.6
[M+H-H2O]+ 403.13850 195.3
[M+HCOO]- 465.13944 213.6
[M+CH3COO]- 479.15509 220.3
[M+Na-2H]- 441.11591 195.4
[M]+ 420.14069 217.6
[M]- 420.14179 217.6
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