CID 514068

3-chloro-4-(8-oxo-7-propanoyl-decoxy)benzonitrile

Structural Information

Molecular Formula
C20H26ClNO3
SMILES
CCC(=O)C(CCCCCCOC1=C(C=C(C=C1)C#N)Cl)C(=O)CC
InChI
InChI=1S/C20H26ClNO3/c1-3-18(23)16(19(24)4-2)9-7-5-6-8-12-25-20-11-10-15(14-22)13-17(20)21/h10-11,13,16H,3-9,12H2,1-2H3
InChIKey
CSNFLIAVXQNSHY-UHFFFAOYSA-N
Compound name
3-chloro-4-(8-oxo-7-propanoyldecoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.16013 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.16741 185.1
[M+Na]+ 386.14935 192.6
[M-H]- 362.15285 187.3
[M+NH4]+ 381.19395 197.3
[M+K]+ 402.12329 187.0
[M+H-H2O]+ 346.15739 172.4
[M+HCOO]- 408.15833 197.1
[M+CH3COO]- 422.17398 226.6
[M+Na-2H]- 384.13480 182.6
[M]+ 363.15958 187.1
[M]- 363.16068 187.1
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

No patent data available for this compound.