CID 369675

Nsc641696

Structural Information

Molecular Formula
C37H29Br
SMILES
CC1=CC=C(C=C1)C2=C(C(C(=C2C3=CC=C(C=C3)C)C4=CC=CC=C4)(C5=CC=CC=C5)Br)C6=CC=CC=C6
InChI
InChI=1S/C37H29Br/c1-26-18-22-28(23-19-26)33-34(29-24-20-27(2)21-25-29)36(31-14-8-4-9-15-31)37(38,32-16-10-5-11-17-32)35(33)30-12-6-3-7-13-30/h3-25H,1-2H3
InChIKey
AHVFYSXLAHRWAR-UHFFFAOYSA-N
Compound name
1-[3-bromo-5-(4-methylphenyl)-2,3,4-triphenylcyclopenta-1,4-dien-1-yl]-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.14526 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.15254 241.7
[M+Na]+ 575.13448 250.8
[M-H]- 551.13798 260.9
[M+NH4]+ 570.17908 252.5
[M+K]+ 591.10842 236.4
[M+H-H2O]+ 535.14252 236.1
[M+HCOO]- 597.14346 260.1
[M+CH3COO]- 611.15911 250.8
[M+Na-2H]- 573.11993 238.9
[M]+ 552.14471 258.2
[M]- 552.14581 258.2
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.