CID 66473

1,3,6,8-tetrachloropyrene

Structural Information

Molecular Formula
C16H6Cl4
SMILES
C1=CC2=C3C(=C(C=C2Cl)Cl)C=CC4=C(C=C(C1=C43)Cl)Cl
InChI
InChI=1S/C16H6Cl4/c17-11-5-13(19)9-3-4-10-14(20)6-12(18)8-2-1-7(11)15(9)16(8)10/h1-6H
InChIKey
KNMMEDCCXYQFAX-UHFFFAOYSA-N
Compound name
1,3,6,8-tetrachloropyrene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

337.92236 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.92964 168.8
[M+Na]+ 360.91158 182.7
[M-H]- 336.91508 170.8
[M+NH4]+ 355.95618 187.6
[M+K]+ 376.88552 174.9
[M+H-H2O]+ 320.91962 164.6
[M+HCOO]- 382.92056 169.7
[M+CH3COO]- 396.93621 179.7
[M+Na-2H]- 358.89703 174.3
[M]+ 337.92181 176.1
[M]- 337.92291 176.1
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