CID 3014036

4-bromopyrene

Structural Information

Molecular Formula
C16H9Br
SMILES
C1=CC2=C3C(=C1)C=C(C4=CC=CC(=C43)C=C2)Br
InChI
InChI=1S/C16H9Br/c17-14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H
InChIKey
QMHTZTOPYZKQLC-UHFFFAOYSA-N
Compound name
4-bromopyrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

375
Patents

279.98877 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.99605 156.6
[M+Na]+ 302.97799 169.8
[M-H]- 278.98149 164.7
[M+NH4]+ 298.02259 179.8
[M+K]+ 318.95193 157.5
[M+H-H2O]+ 262.98603 156.2
[M+HCOO]- 324.98697 175.7
[M+CH3COO]- 339.00262 171.5
[M+Na-2H]- 300.96344 168.7
[M]+ 279.98822 177.8
[M]- 279.98932 177.8
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