CID 88446

7-chlorobenz(a)anthracene

Structural Information

Molecular Formula
C18H11Cl
SMILES
C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4C=C32)Cl
InChI
InChI=1S/C18H11Cl/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
SBPAFMRNDOFNLB-UHFFFAOYSA-N
Compound name
7-chlorobenzo[a]anthracene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

5
Patents

262.05493 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.06221 155.0
[M+Na]+ 285.04415 167.3
[M-H]- 261.04765 161.8
[M+NH4]+ 280.08875 176.0
[M+K]+ 301.01809 159.2
[M+H-H2O]+ 245.05219 148.1
[M+HCOO]- 307.05313 172.7
[M+CH3COO]- 321.06878 168.5
[M+Na-2H]- 283.02960 165.8
[M]+ 262.05438 158.9
[M]- 262.05548 158.9
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