CID 72849

7-bromobenz[a]anthracene

Structural Information

Molecular Formula
C18H11Br
SMILES
C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4C=C32)Br
InChI
InChI=1S/C18H11Br/c19-18-15-8-4-2-6-13(15)11-17-14-7-3-1-5-12(14)9-10-16(17)18/h1-11H
InChIKey
LGRNWCDRODWMOH-UHFFFAOYSA-N
Compound name
7-bromobenzo[a]anthracene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

80
Patents

306.00443 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.01171 163.5
[M+Na]+ 328.99365 176.9
[M-H]- 304.99715 172.7
[M+NH4]+ 324.03825 185.2
[M+K]+ 344.96759 163.9
[M+H-H2O]+ 289.00169 162.8
[M+HCOO]- 351.00263 183.1
[M+CH3COO]- 365.01828 178.1
[M+Na-2H]- 326.97910 174.7
[M]+ 306.00388 183.2
[M]- 306.00498 183.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe