CID 104687

[[4-[[2-(4-cyclohexylphenoxy)ethyl]ethylamino]-2-methylphenyl]methylene]malononitrile

Structural Information

Molecular Formula
C27H31N3O
SMILES
CCN(CCOC1=CC=C(C=C1)C2CCCCC2)C3=CC(=C(C=C3)C=C(C#N)C#N)C
InChI
InChI=1S/C27H31N3O/c1-3-30(26-12-9-25(21(2)17-26)18-22(19-28)20-29)15-16-31-27-13-10-24(11-14-27)23-7-5-4-6-8-23/h9-14,17-18,23H,3-8,15-16H2,1-2H3
InChIKey
NQAJBKZEQYYFGK-UHFFFAOYSA-N
Compound name
2-[[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]-2-methylphenyl]methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1665
Patents

413.2467 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.25398 204.8
[M+Na]+ 436.23592 211.4
[M-H]- 412.23942 209.7
[M+NH4]+ 431.28052 211.0
[M+K]+ 452.20986 202.3
[M+H-H2O]+ 396.24396 186.8
[M+HCOO]- 458.24490 213.2
[M+CH3COO]- 472.26055 247.2
[M+Na-2H]- 434.22137 200.5
[M]+ 413.24615 194.8
[M]- 413.24725 194.8
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