CID 94805

4-benzoyl-4-(2-cyanoethyl)heptanedinitrile

Structural Information

Molecular Formula
C17H17N3O
SMILES
C1=CC=C(C=C1)C(=O)C(CCC#N)(CCC#N)CCC#N
InChI
InChI=1S/C17H17N3O/c18-12-4-9-17(10-5-13-19,11-6-14-20)16(21)15-7-2-1-3-8-15/h1-3,7-8H,4-6,9-11H2
InChIKey
CJSOIFOTLJQHEY-UHFFFAOYSA-N
Compound name
4-benzoyl-4-(2-cyanoethyl)heptanedinitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

279.13718 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.14446 180.4
[M+Na]+ 302.12640 187.0
[M-H]- 278.12990 183.8
[M+NH4]+ 297.17100 186.6
[M+K]+ 318.10034 183.2
[M+H-H2O]+ 262.13444 167.0
[M+HCOO]- 324.13538 184.7
[M+CH3COO]- 338.15103 240.6
[M+Na-2H]- 300.11185 178.3
[M]+ 279.13663 173.1
[M]- 279.13773 173.1
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.