CID 6266034

100012-45-1

Structural Information

Molecular Formula
C41H33Cl2N2
SMILES
CCN\1C2=C3C(=C(C=C2)Cl)C=CC=C3/C1=C\C=C\4/CCC(=C4C5=CC=CC=C5)/C=C/C6=[N+](C7=C8C6=CC=CC8=C(C=C7)Cl)CC
InChI
InChI=1S/C41H33Cl2N2/c1-3-44-35(31-14-8-12-29-33(42)20-24-37(44)40(29)31)22-18-27-16-17-28(39(27)26-10-6-5-7-11-26)19-23-36-32-15-9-13-30-34(43)21-25-38(41(30)32)45(36)4-2/h5-15,18-25H,3-4,16-17H2,1-2H3/q+1
InChIKey
KQCIIWYKYUWGGP-UHFFFAOYSA-N
Compound name
(2E)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

623.2021 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.20938 270.3
[M+Na]+ 646.19132 280.0
[M-H]- 622.19482 282.0
[M+NH4]+ 641.23592 279.6
[M+K]+ 662.16526 261.6
[M+H-H2O]+ 606.19936 259.9
[M+HCOO]- 668.20030 275.4
[M+CH3COO]- 682.21595 274.8
[M+Na-2H]- 644.17677 261.4
[M]+ 623.20155 278.1
[M]- 623.20265 278.1
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.