CID 9843116

138401-24-8

Structural Information

Molecular Formula
C25H27N3O
SMILES
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C#N
InChI
InChI=1S/C25H27N3O/c1-2-3-10-23-27-25(15-6-7-16-25)24(29)28(23)18-19-11-13-20(14-12-19)22-9-5-4-8-21(22)17-26/h4-5,8-9,11-14H,2-3,6-7,10,15-16,18H2,1H3
InChIKey
KWEQEHOPDHARIA-UHFFFAOYSA-N
Compound name
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

111
Patents

385.21542 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.22270 196.6
[M+Na]+ 408.20464 206.2
[M-H]- 384.20814 202.8
[M+NH4]+ 403.24924 209.1
[M+K]+ 424.17858 195.1
[M+H-H2O]+ 368.21268 179.3
[M+HCOO]- 430.21362 211.3
[M+CH3COO]- 444.22927 204.1
[M+Na-2H]- 406.19009 193.1
[M]+ 385.21487 190.3
[M]- 385.21597 190.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe