CID 24046

7461-85-0

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]+ 294.16008 206.3
[M+Na]+ 316.14202 210.6
[M+NH4]+ 311.18662 204.3
[M+K]+ 332.11596 201.2
[M-H]- 292.14552 196.8
[M+Na-2H]- 314.12747 202.1
[M]+ 293.15225 203.2
[M]- 293.15335 203.2
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.