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

2
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

literature stripe

Patent stripe

patents stripe