CID 393452

Nsc695360

Structural Information

Molecular Formula
C50H36Br2
SMILES
C1=CC=C(C=C1)C(CC#CC2=C(C(=C(C=C2)C#CCC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)Br)Br)(C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C50H36Br2/c51-47-39(21-19-37-49(41-23-7-1-8-24-41,42-25-9-2-10-26-42)43-27-11-3-12-28-43)35-36-40(48(47)52)22-20-38-50(44-29-13-4-14-30-44,45-31-15-5-16-32-45)46-33-17-6-18-34-46/h1-18,23-36H,37-38H2
InChIKey
KMNSGCVTMFGTFC-UHFFFAOYSA-N
Compound name
2,3-dibromo-1,4-bis(4,4,4-triphenylbut-1-ynyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

794.1184 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.12568 258.4
[M+Na]+ 817.10762 265.8
[M-H]- 793.11112 260.7
[M+NH4]+ 812.15222 257.3
[M+K]+ 833.08156 246.0
[M+H-H2O]+ 777.11566 252.3
[M+HCOO]- 839.11660 262.5
[M+CH3COO]- 853.13225 256.9
[M+Na-2H]- 815.09307 251.9
[M]+ 794.11785 267.2
[M]- 794.11895 267.2
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

No patent data available for this compound.