CID 4115353

213749-91-8

Structural Information

Molecular Formula
C19H26N2O2
SMILES
CCCCC(CC)COC1=CC(=C(C=C1CC#N)OC)CC#N
InChI
InChI=1S/C19H26N2O2/c1-4-6-7-15(5-2)14-23-19-13-16(8-10-20)18(22-3)12-17(19)9-11-21/h12-13,15H,4-9,14H2,1-3H3
InChIKey
YGAQISIJKKIHRN-UHFFFAOYSA-N
Compound name
2-[4-(cyanomethyl)-2-(2-ethylhexoxy)-5-methoxyphenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

314.19943 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.20671 174.2
[M+Na]+ 337.18865 182.6
[M-H]- 313.19215 177.3
[M+NH4]+ 332.23325 184.3
[M+K]+ 353.16259 178.8
[M+H-H2O]+ 297.19669 158.6
[M+HCOO]- 359.19763 185.3
[M+CH3COO]- 373.21328 233.9
[M+Na-2H]- 335.17410 173.2
[M]+ 314.19888 170.5
[M]- 314.19998 170.5
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