CID 16212603

155613-98-2

Structural Information

Molecular Formula
C40H38Cl3N2
SMILES
CCCCN\1C2=C3C(=C(C=C2)Cl)C=CC=C3/C1=C/C=C/4\CCCC(=C4Cl)/C=C/C5=[N+](C6=C7C5=CC=CC7=C(C=C6)Cl)CCCC
InChI
InChI=1S/C40H38Cl3N2/c1-3-5-24-44-34(30-14-8-12-28-32(41)18-22-36(44)38(28)30)20-16-26-10-7-11-27(40(26)43)17-21-35-31-15-9-13-29-33(42)19-23-37(39(29)31)45(35)25-6-4-2/h8-9,12-23H,3-7,10-11,24-25H2,1-2H3/q+1
InChIKey
ZLPPXIWCPNSCKY-UHFFFAOYSA-N
Compound name
(2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-chlorobenzo[cd]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

30
Patents

651.2101 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.21738 263.0
[M+Na]+ 674.19932 284.9
[M+NH4]+ 669.24392 272.9
[M+K]+ 690.17326 271.5
[M-H]- 650.20282 271.6
[M+Na-2H]- 672.18477 267.2
[M]+ 651.20955 270.2
[M]- 651.21065 270.2
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

patents stripe