CID 24046

4-(2-cyanoethyl)-4-(4-methylbenzoyl)heptanedinitrile

Structural Information

Molecular Formula
C18H19N3O
SMILES
CC1=CC=C(C=C1)C(=O)C(CCC#N)(CCC#N)CCC#N
InChI
InChI=1S/C18H19N3O/c1-15-5-7-16(8-6-15)17(22)18(9-2-12-19,10-3-13-20)11-4-14-21/h5-8H,2-4,9-11H2,1H3
InChIKey
FEGPPHGAJSUBAE-UHFFFAOYSA-N
Compound name
4-(2-cyanoethyl)-4-(4-methylbenzoyl)heptanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.1528 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.160076 181.5
[M+Na]+ 316.142018 188.2
[M-H]- 292.145524 185.1
[M+NH4]+ 311.186623 187.6
[M+K]+ 332.115958 184.5
[M+H-H2O]+ 276.150060 168.2
[M+HCOO]- 338.151001 185.7
[M+CH3COO]- 352.166651 242.1
[M+Na-2H]- 314.127466 179.0
[M]+ 293.15225142 174.5
[M]- 293.15334858 174.5
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.