CID 15954638

Schembl8824504

Structural Information

Molecular Formula
C17H19NO2
SMILES
CC1=CC=C(O1)CCCOC2=C(C=C(C=C2C)C#N)C
InChI
InChI=1S/C17H19NO2/c1-12-9-15(11-18)10-13(2)17(12)19-8-4-5-16-7-6-14(3)20-16/h6-7,9-10H,4-5,8H2,1-3H3
InChIKey
ZEBAMEYLGSOQJO-UHFFFAOYSA-N
Compound name
3,5-dimethyl-4-[3-(5-methylfuran-2-yl)propoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

269.14157 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.14885 162.2
[M+Na]+ 292.13079 173.6
[M-H]- 268.13429 168.7
[M+NH4]+ 287.17539 178.0
[M+K]+ 308.10473 169.2
[M+H-H2O]+ 252.13883 148.9
[M+HCOO]- 314.13977 182.2
[M+CH3COO]- 328.15542 210.9
[M+Na-2H]- 290.11624 164.1
[M]+ 269.14102 162.4
[M]- 269.14212 162.4
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

patents stripe