CID 46783931

1610514-96-9

Structural Information

Molecular Formula
C37H37N2
SMILES
CCCCN1C2=CC=CC3=C2C(=CC=C3)C1=CC=CC=CC=CC4=[N+](C5=CC=CC6=C5C4=CC=C6)CCCC
InChI
InChI=1S/C37H37N2/c1-3-5-26-38-32(30-20-12-16-28-18-14-24-34(38)36(28)30)22-10-8-7-9-11-23-33-31-21-13-17-29-19-15-25-35(37(29)31)39(33)27-6-4-2/h7-25H,3-6,26-27H2,1-2H3/q+1
InChIKey
KOYVXIKSBSIJBN-UHFFFAOYSA-N
Compound name
1-butyl-2-[7-(1-butylbenzo[cd]indol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[cd]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

509.2957 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.30298 233.4
[M+Na]+ 532.28492 252.8
[M+NH4]+ 527.32952 242.9
[M+K]+ 548.25886 241.9
[M-H]- 508.28842 240.2
[M+Na-2H]- 530.27037 238.2
[M]+ 509.29515 238.8
[M]- 509.29625 238.8
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