CID 123503

Benzonitrile, 4-[[[4-(octyloxy)phenyl]imino]methyl]-

Structural Information

Molecular Formula
C22H26N2O
SMILES
CCCCCCCCOC1=CC=C(C=C1)N=CC2=CC=C(C=C2)C#N
InChI
InChI=1S/C22H26N2O/c1-2-3-4-5-6-7-16-25-22-14-12-21(13-15-22)24-18-20-10-8-19(17-23)9-11-20/h8-15,18H,2-7,16H2,1H3
InChIKey
GHEOCRUPTSCQLY-UHFFFAOYSA-N
Compound name
4-[(4-octoxyphenyl)iminomethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

124
Patents

334.2045 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.21178 184.2
[M+Na]+ 357.19372 191.6
[M-H]- 333.19722 189.5
[M+NH4]+ 352.23832 196.6
[M+K]+ 373.16766 184.7
[M+H-H2O]+ 317.20176 168.5
[M+HCOO]- 379.20270 204.7
[M+CH3COO]- 393.21835 225.9
[M+Na-2H]- 355.17917 186.6
[M]+ 334.20395 182.7
[M]- 334.20505 182.7
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