CID 169289

31352-16-6

Structural Information

Molecular Formula
C24H23BrN3
SMILES
CCN(CC)C1=CC=C(C=C1)C2=[N+](C3=C4C2=CC=CC4=C(C=C3)Br)CCC#N
InChI
InChI=1S/C24H23BrN3/c1-3-27(4-2)18-11-9-17(10-12-18)24-20-8-5-7-19-21(25)13-14-22(23(19)20)28(24)16-6-15-26/h5,7-14H,3-4,6,16H2,1-2H3/q+1
InChIKey
BGBCQOAUTXDSAC-UHFFFAOYSA-N
Compound name
3-[6-bromo-2-[4-(diethylamino)phenyl]benzo[cd]indol-1-ium-1-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.10754 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.11482 209.3
[M+Na]+ 455.09676 222.1
[M-H]- 431.10026 215.8
[M+NH4]+ 450.14136 223.6
[M+K]+ 471.07070 200.9
[M+H-H2O]+ 415.10480 201.4
[M+HCOO]- 477.10574 226.0
[M+CH3COO]- 491.12139 233.4
[M+Na-2H]- 453.08221 212.3
[M]+ 432.10699 224.0
[M]- 432.10809 224.0
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.