CID 46783915

1-butyl-2-(2-[3-[2-(1-butyl-1h-benzo[cd]indol-2-ylidene)-ethylidene]-2-phenyl-cyclopent-1-enyl]-vinyl)-benzo[cd]indolium tetrafluoroborate

Structural Information

Molecular Formula
C45H43N2
SMILES
CCCCN1C2=CC=CC3=C2C(=CC=C3)C1=CC=C4CCC(=C4C5=CC=CC=C5)C=CC6=[N+](C7=CC=CC8=C7C6=CC=C8)CCCC
InChI
InChI=1S/C45H43N2/c1-3-5-30-46-39(37-20-10-16-33-18-12-22-41(46)44(33)37)28-26-35-24-25-36(43(35)32-14-8-7-9-15-32)27-29-40-38-21-11-17-34-19-13-23-42(45(34)38)47(40)31-6-4-2/h7-23,26-29H,3-6,24-25,30-31H2,1-2H3/q+1
InChIKey
XRNISJPDYPJTCP-UHFFFAOYSA-N
Compound name
1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]benzo[cd]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

611.34265 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.34993 266.6
[M+Na]+ 634.33187 271.8
[M-H]- 610.33537 278.6
[M+NH4]+ 629.37647 274.4
[M+K]+ 650.30581 253.4
[M+H-H2O]+ 594.33991 255.5
[M+HCOO]- 656.34085 279.8
[M+CH3COO]- 670.35650 270.4
[M+Na-2H]- 632.31732 258.8
[M]+ 611.34210 270.3
[M]- 611.34320 270.3
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