CID 90666

7-bromomethylbenzanthracene

Structural Information

Molecular Formula
C19H13Br
SMILES
C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4C=C32)CBr
InChI
InChI=1S/C19H13Br/c20-12-19-16-8-4-2-6-14(16)11-18-15-7-3-1-5-13(15)9-10-17(18)19/h1-11H,12H2
InChIKey
QUVSFZCWYBQJJK-UHFFFAOYSA-N
Compound name
7-(bromomethyl)benzo[a]anthracene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

670
Patents

320.02005 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.02733 168.3
[M+Na]+ 343.00927 181.3
[M-H]- 319.01277 177.3
[M+NH4]+ 338.05387 189.4
[M+K]+ 358.98321 168.0
[M+H-H2O]+ 303.01731 167.4
[M+HCOO]- 365.01825 187.5
[M+CH3COO]- 379.03390 182.4
[M+Na-2H]- 340.99472 178.9
[M]+ 320.01950 188.2
[M]- 320.02060 188.2
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