CID 3327923

177281-34-4

Structural Information

Molecular Formula
C26H40N2O2
SMILES
CCCCCCCCOC1=CC(=C(C=C1CC#N)OCCCCCCCC)CC#N
InChI
InChI=1S/C26H40N2O2/c1-3-5-7-9-11-13-19-29-25-21-24(16-18-28)26(22-23(25)15-17-27)30-20-14-12-10-8-6-4-2/h21-22H,3-16,19-20H2,1-2H3
InChIKey
LDZVSSLTZXUFQD-UHFFFAOYSA-N
Compound name
2-[4-(cyanomethyl)-2,5-dioctoxyphenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

412.309 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.31628 190.2
[M+Na]+ 435.29822 196.8
[M-H]- 411.30172 192.4
[M+NH4]+ 430.34282 197.8
[M+K]+ 451.27216 191.6
[M+H-H2O]+ 395.30626 173.8
[M+HCOO]- 457.30720 200.5
[M+CH3COO]- 471.32285 246.5
[M+Na-2H]- 433.28367 188.0
[M]+ 412.30845 188.6
[M]- 412.30955 188.6
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