CID 104688

Propanedinitrile, ((4-((2-(2-cyclohexylphenoxy)ethyl)ethylamino)-2-methylphenyl)methylene)-

Structural Information

Molecular Formula
C27H31N3O
SMILES
CCN(CCOC1=CC=CC=C1C2CCCCC2)C3=CC(=C(C=C3)C=C(C#N)C#N)C
InChI
InChI=1S/C27H31N3O/c1-3-30(25-14-13-24(21(2)17-25)18-22(19-28)20-29)15-16-31-27-12-8-7-11-26(27)23-9-5-4-6-10-23/h7-8,11-14,17-18,23H,3-6,9-10,15-16H2,1-2H3
InChIKey
FGBPLWBOJNYWTG-UHFFFAOYSA-N
Compound name
2-[[4-[2-(2-cyclohexylphenoxy)ethyl-ethylamino]-2-methylphenyl]methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

21
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

No literature data available for this compound.

Patent stripe

patents stripe