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]+ 355.249246 182.5
[M+Na]+ 377.231188 189.4
[M-H]- 353.234694 183.9
[M+NH4]+ 372.275793 193.4
[M+K]+ 393.205128 181.0
[M+H-H2O]+ 337.239230 165.0
[M+HCOO]- 399.240171 192.9
[M+CH3COO]- 413.255821 222.7
[M+Na-2H]- 375.216636 181.3
[M]+ 354.24142142 174.3
[M]- 354.24251858 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.