CID 370269

Nsc643047

Structural Information

Molecular Formula
C38H31Br
SMILES
CC1=CC=C(C=C1)C2=C(C(C(=C2C3=CC=C(C=C3)C)C4=CC=CC=C4)(C5=CC=C(C=C5)C)Br)C6=CC=CC=C6
InChI
InChI=1S/C38H31Br/c1-26-14-20-29(21-15-26)34-35(30-22-16-27(2)17-23-30)37(32-12-8-5-9-13-32)38(39,33-24-18-28(3)19-25-33)36(34)31-10-6-4-7-11-31/h4-25H,1-3H3
InChIKey
SMOGXNPRDNGSQR-UHFFFAOYSA-N
Compound name
1-[1-bromo-3,4-bis(4-methylphenyl)-2,5-diphenylcyclopenta-2,4-dien-1-yl]-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.1609 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.16818 245.7
[M+Na]+ 589.15012 255.1
[M-H]- 565.15362 265.0
[M+NH4]+ 584.19472 256.1
[M+K]+ 605.12406 240.6
[M+H-H2O]+ 549.15816 239.9
[M+HCOO]- 611.15910 263.7
[M+CH3COO]- 625.17475 254.7
[M+Na-2H]- 587.13557 241.8
[M]+ 566.16035 262.8
[M]- 566.16145 262.8
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.