CID 109589

68134-32-7

Structural Information

Molecular Formula
C26H28N3O
SMILES
CCN(CCOCC)C1=CC=C(C=C1)C2=[N+](C3=CC=CC4=C3C2=CC=C4)CCC#N
InChI
InChI=1S/C26H28N3O/c1-3-28(18-19-30-4-2)22-14-12-21(13-15-22)26-23-10-5-8-20-9-6-11-24(25(20)23)29(26)17-7-16-27/h5-6,8-15H,3-4,7,17-19H2,1-2H3/q+1
InChIKey
LXRMMPHAQOKGOU-UHFFFAOYSA-N
Compound name
3-[2-[4-[2-ethoxyethyl(ethyl)amino]phenyl]benzo[cd]indol-1-ium-1-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.22324 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.23052 208.5
[M+Na]+ 421.21246 217.2
[M-H]- 397.21596 213.4
[M+NH4]+ 416.25706 220.3
[M+K]+ 437.18640 202.4
[M+H-H2O]+ 381.22050 194.1
[M+HCOO]- 443.22144 224.8
[M+CH3COO]- 457.23709 233.2
[M+Na-2H]- 419.19791 211.2
[M]+ 398.22269 207.8
[M]- 398.22379 207.8
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

No patent data available for this compound.