CID 145926290

1404196-75-3

Structural Information

Molecular Formula
C48H30N4
SMILES
C1=CC(=CC=C1C#CC2=CC(=C3C=CC4=C(C=C(C5=C4C3=C2C=C5)C#CC6=CC=C(C=C6)N)C#CC7=CC=C(C=C7)N)C#CC8=CC=C(C=C8)N)N
InChI
InChI=1S/C48H30N4/c49-39-17-5-31(6-18-39)1-13-35-29-36(14-2-32-7-19-40(50)20-8-32)44-27-28-46-38(16-4-34-11-23-42(52)24-12-34)30-37(15-3-33-9-21-41(51)22-10-33)45-26-25-43(35)47(44)48(45)46/h5-12,17-30H,49-52H2
InChIKey
XTBAGFFOEWDGGT-UHFFFAOYSA-N
Compound name
4-[2-[3,6,8-tris[2-(4-aminophenyl)ethynyl]pyren-1-yl]ethynyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.2471 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.25438 197.8
[M+Na]+ 685.23632 204.4
[M-H]- 661.23982 199.0
[M+NH4]+ 680.28092 197.8
[M+K]+ 701.21026 193.5
[M+H-H2O]+ 645.24436 189.8
[M+HCOO]- 707.24530 196.1
[M+CH3COO]- 721.26095 195.4
[M+Na-2H]- 683.22177 192.0
[M]+ 662.24655 191.0
[M]- 662.24765 191.0
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.