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 181.5
[M+Na]+ 316.14202 188.2
[M-H]- 292.14552 185.1
[M+NH4]+ 311.18662 187.6
[M+K]+ 332.11596 184.5
[M+H-H2O]+ 276.15006 168.2
[M+HCOO]- 338.15100 185.7
[M+CH3COO]- 352.16665 242.1
[M+Na-2H]- 314.12747 179.0
[M]+ 293.15225 174.5
[M]- 293.15335 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.