CID 3085500

Ethanaminium, 2-((2-cyano-3-(4-(ethyl(phenylmethyl)amino)-2-methylphenyl)-1-oxo-2-propen-1-yl)oxy)-n,n,n-trimethyl-, chloride (1:1)

Structural Information

Molecular Formula
C25H32N3O2
SMILES
CCN(CC1=CC=CC=C1)C2=CC(=C(C=C2)C=C(C#N)C(=O)OCC[N+](C)(C)C)C
InChI
InChI=1S/C25H32N3O2/c1-6-27(19-21-10-8-7-9-11-21)24-13-12-22(20(2)16-24)17-23(18-26)25(29)30-15-14-28(3,4)5/h7-13,16-17H,6,14-15,19H2,1-5H3/q+1
InChIKey
QNEPVDRMZTWPCG-UHFFFAOYSA-N
Compound name
2-[3-[4-[benzyl(ethyl)amino]-2-methylphenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.24945 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.25673 210.3
[M+Na]+ 429.23867 215.1
[M-H]- 405.24217 216.7
[M+NH4]+ 424.28327 219.8
[M+K]+ 445.21261 205.6
[M+H-H2O]+ 389.24671 196.7
[M+HCOO]- 451.24765 227.5
[M+CH3COO]- 465.26330 237.0
[M+Na-2H]- 427.22412 210.9
[M]+ 406.24890 207.2
[M]- 406.25000 207.2
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

No patent data available for this compound.