CID 36730

1-chloropyrene

Structural Information

Molecular Formula
C16H9Cl
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)Cl
InChI
InChI=1S/C16H9Cl/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
InChIKey
WNYHOOQHJMHHQW-UHFFFAOYSA-N
Compound name
1-chloropyrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

1269
Patents

236.03928 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.046556 148.5
[M+Na]+ 259.028498 160.4
[M-H]- 235.032004 154.0
[M+NH4]+ 254.073103 171.0
[M+K]+ 275.002438 153.2
[M+H-H2O]+ 219.036540 142.1
[M+HCOO]- 281.037481 165.5
[M+CH3COO]- 295.053131 162.3
[M+Na-2H]- 257.013946 160.1
[M]+ 236.03873142 153.9
[M]- 236.03982858 153.9
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