CID 15894973

Pyrene, decachloro-

Structural Information

Molecular Formula
C16Cl10
SMILES
C12=C3C4=C(C(=C1C(=C(C(=C2C(=C(C3=C(C(=C4Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C16Cl10/c17-7-3-1-2-5(9(7)19)13(23)16(26)14(24)6(2)10(20)8(18)4(1)12(22)15(25)11(3)21
InChIKey
PCEGQBZAYJMQAZ-UHFFFAOYSA-N
Compound name
1,2,3,4,5,6,7,8,9,10-decachloropyrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

541.68854 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.69582 221.2
[M+Na]+ 564.67776 225.8
[M-H]- 540.68126 209.0
[M+NH4]+ 559.72236 224.6
[M+K]+ 580.65170 228.6
[M+H-H2O]+ 524.68580 217.2
[M+HCOO]- 586.68674 196.5
[M+CH3COO]- 600.70239 218.1
[M+Na-2H]- 562.66321 209.3
[M]+ 541.68799 210.8
[M]- 541.68909 210.8
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