CID 59107

Heptanonitrile, 7-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro(4.5)dec-8-yl)-

Structural Information

Molecular Formula
C21H30N4O
SMILES
CN1CN(C2(C1=O)CCN(CC2)CCCCCCC#N)C3=CC=CC=C3
InChI
InChI=1S/C21H30N4O/c1-23-18-25(19-10-6-5-7-11-19)21(20(23)26)12-16-24(17-13-21)15-9-4-2-3-8-14-22/h5-7,10-11H,2-4,8-9,12-13,15-18H2,1H3
InChIKey
GDFRSJQALJTCDV-UHFFFAOYSA-N
Compound name
7-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)heptanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.24197 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.24925 182.5
[M+Na]+ 377.23119 189.4
[M-H]- 353.23469 183.9
[M+NH4]+ 372.27579 193.4
[M+K]+ 393.20513 181.0
[M+H-H2O]+ 337.23923 165.0
[M+HCOO]- 399.24017 192.9
[M+CH3COO]- 413.25582 222.7
[M+Na-2H]- 375.21664 181.3
[M]+ 354.24142 174.3
[M]- 354.24252 174.3
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.